(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid

C28H34ClN3O3 — CID 54573756

IUPAC(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1ncc(CN(C(=O)CCC)[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C28H34ClN3O3/c1-3-5-16-26-30-18-23(31(26)19-22-14-9-10-15-24(22)29)20-32(27(33)11-4-2)25(28(34)35)17-21-12-7-6-8-13-21/h6-10,12-15,18,25H,3-5,11,16-17,19-20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyZZDDNFVHYPXTID-VWLOTQADSA-N
MW496.05 g/mol
LogP5.75
Rot. Bonds13

About (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid

(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid (PubChem CID 54573756) has the molecular formula C28H34ClN3O3 and a molecular weight of 496.05 g/mol. Its IUPAC name is (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
PubChem CID54573756
Molecular FormulaC28H34ClN3O3
Molecular Weight496.05 g/mol
Exact Mass495.23
IUPAC Name(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1ncc(CN(C(=O)CCC)[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C28H34ClN3O3/c1-3-5-16-26-30-18-23(31(26)19-22-14-9-10-15-24(22)29)20-32(27(33)11-4-2)25(28(34)35)17-21-12-7-6-8-13-21/h6-10,12-15,18,25H,3-5,11,16-17,19-20H2,1-2H3,(H,34,35)/t25-/m0/s1
InChIKeyZZDDNFVHYPXTID-VWLOTQADSA-N
XLogP5.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
CID 67736161
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
(2R)-N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100696634
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
2-[(2-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-methyl-3-phenylpropanamide
CID 132611138
2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
CID 23191510
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid (CID 54573756) is (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid is CCCCc1ncc(CN(C(=O)CCC)[C@@H](Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZZDDNFVHYPXTID-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34ClN3O3/c1-3-5-16-26-30-18-23(31(26)19-22-14-9-10-15-24(22)29)20-32(27(33)11-4-2)25(28(34)35)17-21-12-7-6-8-13-21/h6-10,12-15,18,25H,3-5,11,16-17,19-20H2,1-2H3,(H,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid?
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid has a molecular weight of 496.05 g/mol, XLogP of 5.75, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 54573756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).