3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid

C16H21BrN2O3 — CID 122018494

IUPAC3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(Cc1ccccc1Br)C1CCCC1
InChIInChI=1S/C16H21BrN2O3/c17-14-8-4-1-5-12(14)11-19(13-6-2-3-7-13)16(22)18-10-9-15(20)21/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,22)(H,20,21)
InChIKeyZLDKFOJIHLXHIP-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.38
Rot. Bonds6

About 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid

3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid (PubChem CID 122018494) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
PubChem CID122018494
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N(Cc1ccccc1Br)C1CCCC1
InChIInChI=1S/C16H21BrN2O3/c17-14-8-4-1-5-12(14)11-19(13-6-2-3-7-13)16(22)18-10-9-15(20)21/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,22)(H,20,21)
InChIKeyZLDKFOJIHLXHIP-UHFFFAOYSA-N
XLogP3.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromophenyl)methyl-cyclopentylamino]propanoic acid
CID 119994881
2-[(2-bromophenyl)methylcarbamoyl-cyclopentylamino]acetic acid
CID 61414112
4-[(2-bromophenyl)methyl-cyclopropylamino]-4-oxobutanoic acid
CID 54875215
N-[(2-bromophenyl)methyl]-N-cyclopropylcarbamoyl chloride
CID 172520075
3-[[2-(2-bromophenyl)acetyl]amino]propanoic acid
CID 115729925
N-[(2-bromophenyl)methyl]-2-chloro-N-cyclopropylacetamide
CID 60756148
4-[[cyclopropyl-[(2-nitrophenyl)methyl]carbamoyl]amino]butanoic acid
CID 122022106
4-[[cyclopentyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122022295
N-[2-[acetyl(cyclohexyl)amino]ethyl]-2-(2-bromophenyl)acetamide
CID 113052971
N-[(2-bromophenyl)methyl]-N-cyclopropyl-4-hydroxybutanamide
CID 79201119
4-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylbenzamide
CID 60938975
2-[(2-bromophenyl)carbamoyl-cyclopentylamino]acetic acid
CID 61190150

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid (CID 122018494) is 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid is O=C(O)CCNC(=O)N(Cc1ccccc1Br)C1CCCC1.
What is the InChIKey of 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid?
The InChIKey is ZLDKFOJIHLXHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c17-14-8-4-1-5-12(14)11-19(13-6-2-3-7-13)16(22)18-10-9-15(20)21/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,22)(H,20,21).
What are the key properties of 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid?
3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid has a molecular weight of 369.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromophenyl)methyl-cyclopentylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).