(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid

C26H32ClN3O2 — CID 54089538

IUPAC(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
SMILESCCCCc1ncc(CCN[C@@H](CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H32ClN3O2/c1-2-3-13-25-29-18-22(30(25)19-21-11-7-8-12-23(21)27)16-17-28-24(26(31)32)15-14-20-9-5-4-6-10-20/h4-12,18,24,28H,2-3,13-17,19H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyMSWUJCLQNUUGDV-DEOSSOPVSA-N
MW454.01 g/mol
LogP5.15
Rot. Bonds13

About (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid

(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid (PubChem CID 54089538) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
PubChem CID54089538
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
SMILESCCCCc1ncc(CCN[C@@H](CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H32ClN3O2/c1-2-3-13-25-29-18-22(30(25)19-21-11-7-8-12-23(21)27)16-17-28-24(26(31)32)15-14-20-9-5-4-6-10-20/h4-12,18,24,28H,2-3,13-17,19H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyMSWUJCLQNUUGDV-DEOSSOPVSA-N
XLogP5.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
CID 67736161
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67794928
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54139201
2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
CID 23191510
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid (CID 54089538) is (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid is CCCCc1ncc(CCN[C@@H](CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid?
The InChIKey is MSWUJCLQNUUGDV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-2-3-13-25-29-18-22(30(25)19-21-11-7-8-12-23(21)27)16-17-28-24(26(31)32)15-14-20-9-5-4-6-10-20/h4-12,18,24,28H,2-3,13-17,19H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid?
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid has a molecular weight of 454.01 g/mol, XLogP of 5.15, 13 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]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 54089538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).