2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid

C21H31N3O3 — CID 122012035

IUPAC2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-23(15-20(25)26)17-9-6-13-24(14-12-17)21(27)22-19-11-5-10-18(19)16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)/t17?,18-,19+/m0/s1
InChIKeyWOWDKWUNVBFTND-JLMCIHFGSA-N
MW373.50 g/mol
LogP2.90
Rot. Bonds5

About 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid (PubChem CID 122012035) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
PubChem CID122012035
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-23(15-20(25)26)17-9-6-13-24(14-12-17)21(27)22-19-11-5-10-18(19)16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)/t17?,18-,19+/m0/s1
InChIKeyWOWDKWUNVBFTND-JLMCIHFGSA-N
XLogP2.90
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122012956
1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]piperidine-4-carboxylic acid
CID 122012024
1-[(2-phenylcyclopentyl)carbamoyl]piperidine-4-carboxylic acid
CID 122001822
1-[(2-phenylcyclopentyl)carbamoyl]piperidine-3-carboxylic acid
CID 122001829
2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122005464
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
N-(2-phenylcyclohexyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 156607968
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid (CID 122012035) is 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2CCC[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid?
The InChIKey is WOWDKWUNVBFTND-JLMCIHFGSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(15-20(25)26)17-9-6-13-24(14-12-17)21(27)22-19-11-5-10-18(19)16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3,(H,22,27)(H,25,26)/t17?,18-,19+/m0/s1.
What are the key properties of 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid?
2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 373.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 122012035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).