(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid

C17H24N2O3 — CID 943588

IUPAC(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/t12-,14-,15+/m1/s1
InChIKeyCBQRQOIOWOHWLO-YUELXQCFSA-N
MW304.39 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 943588) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID943588
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/t12-,14-,15+/m1/s1
InChIKeyCBQRQOIOWOHWLO-YUELXQCFSA-N
XLogP2.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methyloxolan-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 82728421
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
1-benzhydryl-3-(2-methylcyclohexyl)urea
CID 108867484
(2S)-4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 107827757
4-methyl-2-[(2-methylcyclopentyl)carbamoylamino]pentanoic acid
CID 55172631
4-hydroxy-2-[(2-methylcyclopentyl)carbamoylamino]butanoic acid
CID 55173209
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-acetamido-3-phenylpropanoic acid;N-cyclohexylcyclohexanamine
CID 71411659
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-[(1R,2R)-2-methylcyclohexyl]-3-phenylpropanamide
CID 92698390
2-[(4-bromophenyl)sulfonylamino]-N-(2-methylcyclohexyl)-3-phenylpropanamide
CID 25044437

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid (CID 943588) is (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid is C[C@@H]1CCCC[C@H]1NC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is CBQRQOIOWOHWLO-YUELXQCFSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-7-5-6-10-14(12)18-17(22)19-15(16(20)21)11-13-8-3-2-4-9-13/h2-4,8-9,12,14-15H,5-7,10-11H2,1H3,(H,20,21)(H2,18,19,22)/t12-,14-,15+/m1/s1.
What are the key properties of (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid?
(2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 943588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).