(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

C22H23ClN4O3 — CID 71240261

IUPAC(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)c2nc(C(C)C)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-13(2)21-25-20(26-27(21)18-7-5-4-6-16(18)23)22(30)24-17(12-19(28)29)15-10-8-14(3)9-11-15/h4-11,13,17H,12H2,1-3H3,(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyWTJAZBHPCPSJQB-KRWDZBQOSA-N
MW426.90 g/mol
LogP4.30
Rot. Bonds7

About (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 71240261) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
PubChem CID71240261
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)NC(=O)c2nc(C(C)C)n(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C22H23ClN4O3/c1-13(2)21-25-20(26-27(21)18-7-5-4-6-16(18)23)22(30)24-17(12-19(28)29)15-10-8-14(3)9-11-15/h4-11,13,17H,12H2,1-3H3,(H,24,30)(H,28,29)/t17-/m0/s1
InChIKeyWTJAZBHPCPSJQB-KRWDZBQOSA-N
XLogP4.30
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348791
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71269064
3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119351171
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-2,3,3-trimethylbutoxy)pyrazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 71257901
3-[[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71268928
1-(2-chlorophenyl)-N-[2-(ethylaminomethyl)phenyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119440015
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250
3-[(2-chloro-6-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoic acid
CID 45432117
(3S)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 71240288
3-[[1-(2-chlorophenyl)-5-(2-hydroxy-3,3-dimethylbutoxy)pyrazole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 71258061
1-(2-chlorophenyl)-N-(2-methylpiperidin-3-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120573415
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119545252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid (CID 71240261) is (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)NC(=O)c2nc(C(C)C)n(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is WTJAZBHPCPSJQB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c1-13(2)21-25-20(26-27(21)18-7-5-4-6-16(18)23)22(30)24-17(12-19(28)29)15-10-8-14(3)9-11-15/h4-11,13,17H,12H2,1-3H3,(H,24,30)(H,28,29)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 71240261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).