4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid

C17H23NO3 — CID 120688295

IUPAC4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@@H](C)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H23NO3/c1-12-8-10-17(11-9-12,16(20)21)18-15(19)13(2)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,17?/m0/s1
InChIKeyKHQIEAXRWIWDSW-JZLYGMAVSA-N
MW289.37 g/mol
LogP2.94
Rot. Bonds4

About 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid

4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120688295) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120688295
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@@H](C)c2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H23NO3/c1-12-8-10-17(11-9-12,16(20)21)18-15(19)13(2)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,17?/m0/s1
InChIKeyKHQIEAXRWIWDSW-JZLYGMAVSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[(2-hydroxy-2-phenylacetyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 43809184
4-methoxy-1-[2-(4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 22111951
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
1-[[2-chloro-2-(4-methylphenyl)acetyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 22104893
4-methyl-1-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 79202744
4-methyl-1-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 43341470
N-(1,4-dimethylcyclohexyl)-2-(3-methylphenyl)propanamide
CID 166211866
1-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylcyclohexane-1-carboxylic acid
CID 61295031
1-[[(2S)-2-amino-2-phenylacetyl]amino]cyclopropane-1-carboxylic acid
CID 104898019
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-[(2-methoxy-2-phenylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81158771

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid (CID 120688295) is 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid is CC1CCC(NC(=O)[C@@H](C)c2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is KHQIEAXRWIWDSW-JZLYGMAVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-8-10-17(11-9-12,16(20)21)18-15(19)13(2)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,18,19)(H,20,21)/t12?,13-,17?/m0/s1.
What are the key properties of 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid?
4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2S)-2-phenylpropanoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120688295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).