3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid

C18H25NO3 — CID 120538121

IUPAC3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)Nc1cccc(CCC(=O)O)c1)C1CCCC1
InChIInChI=1S/C18H25NO3/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(12-15)10-11-16(20)21/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKWPFSXVOPYQSIU-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.86
Rot. Bonds6

About 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid

3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid (PubChem CID 120538121) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
PubChem CID120538121
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
SMILESCC(C)(C(=O)Nc1cccc(CCC(=O)O)c1)C1CCCC1
InChIInChI=1S/C18H25NO3/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(12-15)10-11-16(20)21/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKWPFSXVOPYQSIU-UHFFFAOYSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
3-[3-(3-cyclobutylpropanoylamino)phenyl]propanoic acid
CID 120538120
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[(2-methylpiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340504
3-[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]propanoic acid
CID 115339894
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
3-[3-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 167940625
3-[3-[[2-(cyclohexanecarbonylamino)acetyl]amino]phenyl]propanoic acid
CID 120613844
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
3-[3-[[cyclopropyl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340620
3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076784

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid (CID 120538121) is 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid is CC(C)(C(=O)Nc1cccc(CCC(=O)O)c1)C1CCCC1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid?
The InChIKey is KWPFSXVOPYQSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,14-7-3-4-8-14)17(22)19-15-9-5-6-13(12-15)10-11-16(20)21/h5-6,9,12,14H,3-4,7-8,10-11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid?
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid has a molecular weight of 303.40 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 3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120538121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).