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86895-21-8 | L-Histidine, N-[N-(N-L-cysteinyl-L-alanyl)glycyl]-
CAS No: 86895-21-8 Catalog No: AG004PDD MDL No:
Product Description
Catalog Number:
AG004PDD
Chemical Name:
L-Histidine, N-[N-(N-L-cysteinyl-L-alanyl)glycyl]-
CAS Number:
86895-21-8
Molecular Formula:
C14H22N6O5S
Molecular Weight:
386.4267
IUPAC Name:
(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
InChI:
InChI=1S/C14H22N6O5S/c1-7(19-13(23)9(15)5-26)12(22)17-4-11(21)20-10(14(24)25)2-8-3-16-6-18-8/h3,6-7,9-10,26H,2,4-5,15H2,1H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)(H,24,25)/t7-,9-,10-/m0/s1
InChI Key:
CXELUEQVMUUTGB-HGNGGELXSA-N
SMILES:
SC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)Cc1nc[nH]c1)C)N
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
386.137g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
386.427g/mol
Monoisotopic Mass:
386.137g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.5
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