(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid

C18H27NO2 — CID 122038525

IUPAC(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
SMILESCC(C)C1CCC(CN[C@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-7,13-15,17,19H,8-12H2,1-2H3,(H,20,21)/t14?,15?,17-/m0/s1
InChIKeyPKLUPVMPHQJCCK-DQPZFDDXSA-N
MW289.42 g/mol
LogP3.86
Rot. Bonds6

About (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid

(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid (PubChem CID 122038525) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
PubChem CID122038525
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
SMILESCC(C)C1CCC(CN[C@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-7,13-15,17,19H,8-12H2,1-2H3,(H,20,21)/t14?,15?,17-/m0/s1
InChIKeyPKLUPVMPHQJCCK-DQPZFDDXSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic 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

(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
tert-butyl 2-amino-2-[4-[[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]amino]methyl]cyclohexyl]acetate
CID 174531024
2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid
CID 116522706
2-(cyclopropylmethylamino)-2-thiophen-3-ylacetic acid
CID 61002802
2-(2-chlorophenyl)-2-(cyclopropylmethylamino)acetic acid
CID 61002560
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
2-[(3-cyclopentyl-2-hydroxypropyl)amino]-2-phenylacetic acid
CID 103159342
(2S)-2-(oxan-4-ylmethylamino)-2-phenylacetamide
CID 97315932
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529940
2-(cyclopropylmethylamino)-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 54894829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid?
The IUPAC name of (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid (CID 122038525) is (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid?
The canonical SMILES for (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid is CC(C)C1CCC(CN[C@H](C(=O)O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid?
The InChIKey is PKLUPVMPHQJCCK-DQPZFDDXSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-7,13-15,17,19H,8-12H2,1-2H3,(H,20,21)/t14?,15?,17-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid?
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid has a molecular weight of 289.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid is sourced from PubChem (CID 122038525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).