3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid

C16H21BrN2O3 — CID 122015123

IUPAC3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC1(c2ccccc2Br)CCC1
InChIInChI=1S/C16H21BrN2O3/c1-19(10-7-14(20)21)15(22)18-11-16(8-4-9-16)12-5-2-3-6-13(12)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,22)(H,20,21)
InChIKeyVPOQFOAKBMPGEQ-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.99
Rot. Bonds6

About 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid

3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid (PubChem CID 122015123) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
PubChem CID122015123
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCC1(c2ccccc2Br)CCC1
InChIInChI=1S/C16H21BrN2O3/c1-19(10-7-14(20)21)15(22)18-11-16(8-4-9-16)12-5-2-3-6-13(12)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,22)(H,20,21)
InChIKeyVPOQFOAKBMPGEQ-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]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-[[1-(2,4-dimethylphenyl)cyclopentyl]methylcarbamoyl-methylamino]propanoic acid
CID 122015595
3-[[1-(4-methoxyphenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid
CID 122009760
3-[[1-(2-bromophenyl)cyclobutyl]amino]propanoic acid
CID 167750749
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
2-amino-N-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-phenylpropanamide;hydrochloride
CID 120593131
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-hydroxyethyl)urea
CID 111458940
3-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 84595053
2-amino-N-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methylpentanamide
CID 119800186
N-[[1-(2-bromophenyl)cyclopentyl]methyl]propan-2-amine
CID 62829689
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
CID 61414155
1-[[1-(2-bromophenyl)cyclobutyl]methyl]-3-[(1-ethylsulfonylpiperidin-4-yl)methyl]urea
CID 154851452
N-[[1-(2-bromophenyl)cyclohexyl]methyl]propan-2-amine
CID 63512430

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid (CID 122015123) is 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCC1(c2ccccc2Br)CCC1.
What is the InChIKey of 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid?
The InChIKey is VPOQFOAKBMPGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-19(10-7-14(20)21)15(22)18-11-16(8-4-9-16)12-5-2-3-6-13(12)17/h2-3,5-6H,4,7-11H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid?
3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid has a molecular weight of 369.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)cyclobutyl]methylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122015123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).