CAS 119435-28-8 | D-Threonine, N-[N-[N2-(N-L-threonyl-L-threonyl)-L-asparaginyl]-L-tyrosyl]- (9CI) | CAS Number 119435-28-8

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119435-28-8 | D-Threonine, N-[N-[N2-(N-L-threonyl-L-threonyl)-L-asparaginyl]-L-tyrosyl]- (9CI)

CAS No: 119435-28-8 Catalog No: AG000IRO MDL No:

Product Description

Catalog Number:

AG000IRO

Chemical Name:

D-Threonine, N-[N-[N2-(N-L-threonyl-L-threonyl)-L-asparaginyl]-L-tyrosyl]- (9CI)

CAS Number:

119435-28-8

Molecular Formula:

C25H38N6O11

Molecular Weight:

598.6028

IUPAC Name:

(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid

InChI:

InChI=1S/C25H38N6O11/c1-10(32)18(27)23(39)30-19(11(2)33)24(40)29-16(9-17(26)36)21(37)28-15(8-13-4-6-14(35)7-5-13)22(38)31-20(12(3)34)25(41)42/h4-7,10-12,15-16,18-20,32-35H,8-9,27H2,1-3H3,(H2,26,36)(H,28,37)(H,29,40)(H,30,39)(H,31,38)(H,41,42)/t10-,11-,12-,15+,16+,18+,19+,20+/m1/s1

InChI Key:

KVPFYRAFNZKJSD-CPXLMRBJSA-N

SMILES:

NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](O)C)Cc1ccc(cc1)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)N

Properties

Complexity:

975

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

598.26g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

598.61g/mol

Monoisotopic Mass:

598.26g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

304A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-6.2

Literature

Title	Journal
Spatial structure model of the CD4 receptor-binding site of the HIV envelope protein gp120.	Journal of biomolecular structure & dynamics 19980601
[Model of the spatial structure of the C-terminal fragment Thr-Thr-Asn-Tyr-Thr of peptide T, inhibiting the reproduction of the human immunodeficiency virus].	Doklady Akademii nauk 19920101
Conformational study of the threonine-rich C-terminal pentapeptide of peptide T.	Biochemical and biophysical research communications 19900914
Structure-activity relationships of peptide T-related pentapeptides.	Arzneimittel-Forschung 19890801
Peptide T[4-8] is core HIV envelope sequence required for CD4 receptor attachment.	Lancet (London, England) 19870926
CD4 receptor binding peptides that block HIV infectivity cause human monocyte chemotaxis. Relationship to vasoactive intestinal polypeptide.	FEBS letters 19870119