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115572-60-6 | Cyclopentanecarboxylic acid, N-acetyl-L-tyrosyl-L-alanyl-1-amino-, ethyl ester (9CI)
CAS No: 115572-60-6 Catalog No: AG000G6C MDL No:
Product Description
Catalog Number:
AG000G6C
Chemical Name:
Cyclopentanecarboxylic acid, N-acetyl-L-tyrosyl-L-alanyl-1-amino-, ethyl ester (9CI)
CAS Number:
115572-60-6
Molecular Formula:
C22H31N3O6
Molecular Weight:
433.4980
IUPAC Name:
ethyl 1-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]cyclopentane-1-carboxylate
InChI:
InChI=1S/C22H31N3O6/c1-4-31-21(30)22(11-5-6-12-22)25-19(28)14(2)23-20(29)18(24-15(3)26)13-16-7-9-17(27)10-8-16/h7-10,14,18,27H,4-6,11-13H2,1-3H3,(H,23,29)(H,24,26)(H,25,28)/t14-,18-/m0/s1
InChI Key:
NUKIBZPSSSSELJ-KSSFIOAISA-N
SMILES:
CCOC(=O)C1(N)CCCC1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)C
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
433.221g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
433.505g/mol
Monoisotopic Mass:
433.221g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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