3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid

C18H26N2O3 — CID 122002977

IUPAC3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC1Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(17(21)22)12-20(2)18(23)19-16-10-6-9-15(16)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZGEFFWAUGYIAOY-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.76
Rot. Bonds6

About 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122002977) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122002977
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC1Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O3/c1-13(17(21)22)12-20(2)18(23)19-16-10-6-9-15(16)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZGEFFWAUGYIAOY-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-(2-benzylcyclohexyl)butanamide
CID 119773392
4-amino-N-(2-benzylcyclopentyl)pentanamide;hydrochloride
CID 120563001
(2R)-N-[(1R,2R)-2-benzylcyclohexyl]-2-methylsulfonylpropanamide
CID 96532946
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
N-(2-benzylcyclohexyl)-2,2-difluoroacetamide
CID 167792579
3-[[(1R,2R)-2-ethylcyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013118
N'-[(1R,2S)-2-benzylcyclopentyl]acetohydrazide
CID 125464208
3-[[(1S,2R)-2-(3,5-difluorophenoxy)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122014227
3-[(2-ethylsulfanylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122005466
(2R)-1-[[(1R,2R)-2-benzylcyclopentyl]amino]-3-(dimethylamino)propan-2-ol
CID 99815208
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122002977) is 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCCC1Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZGEFFWAUGYIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(17(21)22)12-20(2)18(23)19-16-10-6-9-15(16)11-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 318.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122002977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).