(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid

C18H22ClN3O3 — CID 122179881

IUPAC(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1C
InChIInChI=1S/C18H22ClN3O3/c1-3-4-10-14-21-16(19)15(22(14)2)17(23)20-13(18(24)25)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,20,23)(H,24,25)/t13-/m0/s1
InChIKeyOUUUZZUBFNSEHN-ZDUSSCGKSA-N
MW363.85 g/mol
LogP2.84
Rot. Bonds8

About (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 122179881) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID122179881
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1C
InChIInChI=1S/C18H22ClN3O3/c1-3-4-10-14-21-16(19)15(22(14)2)17(23)20-13(18(24)25)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,20,23)(H,24,25)/t13-/m0/s1
InChIKeyOUUUZZUBFNSEHN-ZDUSSCGKSA-N
XLogP2.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid (CID 122179881) is (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid is CCCCc1nc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1C.
What is the InChIKey of (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is OUUUZZUBFNSEHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-3-4-10-14-21-16(19)15(22(14)2)17(23)20-13(18(24)25)11-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,20,23)(H,24,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 363.85 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-butyl-5-chloro-3-methylimidazole-4-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122179881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).