(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid

C16H22N2O3 — CID 104899019

IUPAC(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid
SMILESCC1(NC(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H22N2O3/c1-16(10-6-3-7-11-16)18-15(21)17-13(14(19)20)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyMZXJZTXDMHKOKG-ZDUSSCGKSA-N
MW290.36 g/mol
LogP2.83
Rot. Bonds4

About (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid

(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid (PubChem CID 104899019) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid
PubChem CID104899019
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid
SMILESCC1(NC(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1
InChIInChI=1S/C16H22N2O3/c1-16(10-6-3-7-11-16)18-15(21)17-13(14(19)20)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyMZXJZTXDMHKOKG-ZDUSSCGKSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(1-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
CID 62536719
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
CID 107175933
(2R)-3,3-dimethyl-2-[(1-methylcyclohexyl)carbamoylamino]butanoic acid
CID 103927907
(2R)-3-hydroxy-2-[(1-methylcyclohexyl)carbamoylamino]propanoic acid
CID 80757359
3-amino-2-methyl-N-(1-methylcyclopentyl)-3-phenylpropanamide
CID 80552093
1-(1-phenylethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61186922
(2S)-2-[(2-methylthiolane-2-carbonyl)amino]-2-phenylacetic acid
CID 104897003
(2R)-2-(2-cycloheptyloxypropanoylamino)-2-phenylacetic acid
CID 119367577
3-amino-N-(1-methylcyclohexyl)-3-phenylpropanamide;hydrochloride
CID 119950222
2-(5-methylhexan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 63927354
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099
2-phenyl-2-(spiro[2.4]heptane-2-carbonylamino)acetic acid
CID 119197362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid (CID 104899019) is (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid is CC1(NC(=O)N[C@H](C(=O)O)c2ccccc2)CCCCC1.
What is the InChIKey of (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid?
The InChIKey is MZXJZTXDMHKOKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(10-6-3-7-11-16)18-15(21)17-13(14(19)20)12-8-4-2-5-9-12/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid?
(2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid has a molecular weight of 290.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylcyclohexyl)carbamoylamino]-2-phenylacetic acid is sourced from PubChem (CID 104899019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).