(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid

C16H23NO2 — CID 175818830

IUPAC(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N(C)C2CCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)11-15(16(18)19)17(2)14-5-3-4-6-14/h7-10,14-15H,3-6,11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyBBGOCZAIMZCIQZ-HNNXBMFYSA-N
MW261.37 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid

(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 175818830) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID175818830
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N(C)C2CCCC2)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)11-15(16(18)19)17(2)14-5-3-4-6-14/h7-10,14-15H,3-6,11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyBBGOCZAIMZCIQZ-HNNXBMFYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclohexyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174492426
(2S)-2-[cyclopropyl(methyl)amino]-3-phenylpropanoic acid
CID 175818563
2-[cyclopentyl(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 174591742
(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
CID 175818735
2-[cyclohexyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 39361490
2-[cyclopentyl(methyl)amino]-1-(4-methylphenyl)ethanone
CID 43795211
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
ethane;N-methyl-N-[(4-methylphenyl)methyl]cyclohexanamine
CID 143603209
N-(2-chloroethyl)-N-cyclopentyl-3-(4-methylphenyl)propanamide
CID 63391778
(2R)-N-cyclohexyl-2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589536
2-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 120686696
(2S)-2-[bis-(4-methylphenyl)sulfonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 69075397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid (CID 175818830) is (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N(C)C2CCCC2)cc1.
What is the InChIKey of (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is BBGOCZAIMZCIQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-9-13(10-8-12)11-15(16(18)19)17(2)14-5-3-4-6-14/h7-10,14-15H,3-6,11H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid?
(2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopentyl(methyl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 175818830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).