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114044-21-2 | D-Valine, N-(carboxymethyl)-L-cysteinyl-L-cysteinyl- (9CI)
CAS No: 114044-21-2 Catalog No: AG000AE4 MDL No:
Product Description
Catalog Number:
AG000AE4
Chemical Name:
D-Valine, N-(carboxymethyl)-L-cysteinyl-L-cysteinyl- (9CI)
CAS Number:
114044-21-2
Molecular Formula:
C13H23N3O6S2
Molecular Weight:
381.4682
IUPAC Name:
2-[[2-[[2-(carboxymethylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
InChI:
InChI=1S/C13H23N3O6S2/c1-6(2)10(13(21)22)16-12(20)8(5-24)15-11(19)7(4-23)14-3-9(17)18/h6-8,10,14,23-24H,3-5H2,1-2H3,(H,15,19)(H,16,20)(H,17,18)(H,21,22)
InChI Key:
NECLNMGANGOOLM-UHFFFAOYSA-N
SMILES:
SC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)CS)NCC(=O)O
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
381.462g/mol
Monoisotopic Mass:
381.103g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.6
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