CAS 81075-03-8 | L-Alanine, N-(N-L-alanyl-L-tyrosyl)- | CAS Number 81075-03-8

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81075-03-8 | L-Alanine, N-(N-L-alanyl-L-tyrosyl)-

CAS No: 81075-03-8 Catalog No: AG00502R MDL No:

Product Description

Catalog Number:

AG00502R

Chemical Name:

L-Alanine, N-(N-L-alanyl-L-tyrosyl)-

CAS Number:

81075-03-8

Molecular Formula:

C15H21N3O5

Molecular Weight:

323.3443

IUPAC Name:

(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid

InChI:

InChI=1S/C15H21N3O5/c1-8(16)13(20)18-12(14(21)17-9(2)15(22)23)7-10-3-5-11(19)6-4-10/h3-6,8-9,12,19H,7,16H2,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t8-,9-,12-/m0/s1

InChI Key:

AENHOIXXHKNIQL-AUTRQRHGSA-N

SMILES:

Oc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](N)C

Properties

Complexity:

435

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

323.148g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

323.349g/mol

Monoisotopic Mass:

323.148g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

142A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-3.4

Literature

Title	Journal
Spectroscopic evidence for an oxazolone structure in anionic b-type peptide fragments.	Journal of the American Society for Mass Spectrometry 20120201
Two modifications of L-alanyl-L-tyrosyl-L-alanine with different solvent molecules in the crystal lattice.	Acta crystallographica. Section C, Crystal structure communications 20060801