3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid

C17H23NO3 — CID 107175424

IUPAC3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
SMILESCC1(C)CCCC1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2)10-6-9-14(17)15(19)18-11-13(16(20)21)12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJJFSHZUTNUXSKW-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.80
Rot. Bonds5

About 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid

3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid (PubChem CID 107175424) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
PubChem CID107175424
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid
SMILESCC1(C)CCCC1C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2)10-6-9-14(17)15(19)18-11-13(16(20)21)12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJJFSHZUTNUXSKW-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,2-dimethylcyclopentyl)amino]-2-phenylpropanoic acid
CID 79861761
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
CID 107175933
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
2-phenyl-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 104901121
N-(3-hydroxy-2-methylpropyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104918370
3-(oxane-4-carbonylamino)-2-phenylpropanoic acid
CID 62883844
2-phenyl-3-[[(2R)-piperidine-2-carbonyl]amino]propanoic acid
CID 104913877
3-[(5-methyloxolane-2-carbonyl)amino]-2-phenylpropanoic acid
CID 81324458
trans-(1R,6S)-N-[(2S)-2-hydroxy-2-phenylethyl]-2,2,6-trimethylcyclohexane-1-carboxamide
CID 142560535
(1S)-N-(2-hydroxy-2-phenylethyl)-2,2,6-trimethylcyclohexane-1-carboxamide
CID 160693339
3-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]-2-phenylpropanoic acid
CID 75429616
2-phenyl-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 119254618

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid (CID 107175424) is 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid is CC1(C)CCCC1C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is JJFSHZUTNUXSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)10-6-9-14(17)15(19)18-11-13(16(20)21)12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid?
3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclopentanecarbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 107175424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).