2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid

C19H26ClN3O3 — CID 122012956

IUPAC2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-22(12-18(24)25)15-3-2-9-23(10-8-15)19(26)21-17-11-16(17)13-4-6-14(20)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H,21,26)(H,24,25)/t15?,16-,17+/m0/s1
InChIKeyPGFKODRPZKVXKY-LRUHZDSUSA-N
MW379.89 g/mol
LogP2.78
Rot. Bonds5

About 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122012956) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122012956
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-22(12-18(24)25)15-3-2-9-23(10-8-15)19(26)21-17-11-16(17)13-4-6-14(20)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H,21,26)(H,24,25)/t15?,16-,17+/m0/s1
InChIKeyPGFKODRPZKVXKY-LRUHZDSUSA-N
XLogP2.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[methyl-[1-[[(1R,2S)-2-phenylcyclopentyl]carbamoyl]azepan-4-yl]amino]acetic acid
CID 122012035
2-[[1-[(2,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122002019
2-[[1-[(4-cyclobutylphenyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122011766
2-[[1-[(2-ethylsulfanylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122005464
2-[[1-[(4,4-dimethylcyclohexyl)carbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122003478
4-[acetyl(methyl)amino]-N-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]piperidine-1-carboxamide
CID 97092884
4-methyl-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 60586425
2-[methyl-[1-(spiro[5.5]undecan-3-ylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122011340
N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-3-hydroxy-3-methylpyrrolidine-1-carboxamide
CID 136581608
2-[methyl-[1-(naphthalen-2-ylmethylcarbamoyl)azepan-4-yl]amino]acetic acid
CID 122000969
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-[[1-[(4,4-dimethylcyclohexyl)methylcarbamoyl]azepan-4-yl]-methylamino]acetic acid
CID 122008100

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid (CID 122012956) is 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid is CN(CC(=O)O)C1CCCN(C(=O)N[C@@H]2C[C@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is PGFKODRPZKVXKY-LRUHZDSUSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-22(12-18(24)25)15-3-2-9-23(10-8-15)19(26)21-17-11-16(17)13-4-6-14(20)7-5-13/h4-7,15-17H,2-3,8-12H2,1H3,(H,21,26)(H,24,25)/t15?,16-,17+/m0/s1.
What are the key properties of 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 379.89 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122012956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).