(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

C31H32ClN3O3 — CID 54139201

IUPAC(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(-c2ccccc2)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C31H32ClN3O3/c1-2-3-18-28-34-30(23-14-8-5-9-15-23)27(35(28)21-24-16-10-11-17-25(24)32)20-29(36)33-26(31(37)38)19-22-12-6-4-7-13-22/h4-17,26H,2-3,18-21H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKeyNZWUDDIXOWZWJQ-SANMLTNESA-N
MW530.07 g/mol
LogP5.95
Rot. Bonds12

About (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 54139201) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID54139201
Molecular FormulaC31H32ClN3O3
Molecular Weight530.07 g/mol
Exact Mass529.21
IUPAC Name(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(-c2ccccc2)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C31H32ClN3O3/c1-2-3-18-28-34-30(23-14-8-5-9-15-23)27(35(28)21-24-16-10-11-17-25(24)32)20-29(36)33-26(31(37)38)19-22-12-6-4-7-13-22/h4-17,26H,2-3,18-21H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKeyNZWUDDIXOWZWJQ-SANMLTNESA-N
XLogP5.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.07
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
2-butyl-6-chloro-3-[(2-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 19094249
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
1-[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-2-methylpropan-1-one
CID 18315589

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 54139201) is (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is CCCCc1nc(-c2ccccc2)c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is NZWUDDIXOWZWJQ-SANMLTNESA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-2-3-18-28-34-30(23-14-8-5-9-15-23)27(35(28)21-24-16-10-11-17-25(24)32)20-29(36)33-26(31(37)38)19-22-12-6-4-7-13-22/h4-17,26H,2-3,18-21H2,1H3,(H,33,36)(H,37,38)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 530.07 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54139201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).