3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

C25H36N2O5 — CID 24901427

IUPAC3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C25H36N2O5/c1-17(2)15-21(26-22(28)14-13-18-9-5-3-6-10-18)24(30)27-20(23(29)25(31)32)16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t20?,21-/m0/s1
InChIKeyLFFXCAIUGVSUKR-LBAQZLPGSA-N
MW444.57 g/mol
LogP3.26
Rot. Bonds12

About 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 24901427) has the molecular formula C25H36N2O5 and a molecular weight of 444.57 g/mol. Its IUPAC name is 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID24901427
Molecular FormulaC25H36N2O5
Molecular Weight444.57 g/mol
Exact Mass444.26
IUPAC Name3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C25H36N2O5/c1-17(2)15-21(26-22(28)14-13-18-9-5-3-6-10-18)24(30)27-20(23(29)25(31)32)16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t20?,21-/m0/s1
InChIKeyLFFXCAIUGVSUKR-LBAQZLPGSA-N
XLogP3.26
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoate
CID 24906121
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933
(3S)-3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24906165
propan-2-yl (2S)-2-[[(2R)-2-(3-cyclopentylpropanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 7405142
(3S)-4-(4-chlorophenyl)-3-[[(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-4-methylpentanoyl]amino]-2-oxobutanoic acid
CID 58754288
(2S)-2-[[(2S)-2-[3-(2,3-dihydro-1-benzofuran-2-yl)propanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 70369136
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
5,5-difluoro-2-oxo-3-[[(2S)-3-phenyl-2-(propan-2-ylamino)propanoyl]amino]pentanoic acid
CID 59990529
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
tert-butyl N-[(2S)-1-[[(2S)-4-[bis(2-cyclohexylethoxy)phosphoryloxy]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57137896

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 24901427) is 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is LFFXCAIUGVSUKR-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H36N2O5/c1-17(2)15-21(26-22(28)14-13-18-9-5-3-6-10-18)24(30)27-20(23(29)25(31)32)16-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,26,28)(H,27,30)(H,31,32)/t20?,21-/m0/s1.
What are the key properties of 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 444.57 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 24901427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).