3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid

C13H15BrN2O4 — CID 43360744

IUPAC3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8(6-12(18)19)16-11(17)7-15-13(20)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyBIOUCFGZJZARQC-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.16
Rot. Bonds6

About 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid

3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 43360744) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID43360744
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C13H15BrN2O4/c1-8(6-12(18)19)16-11(17)7-15-13(20)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyBIOUCFGZJZARQC-UHFFFAOYSA-N
XLogP1.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic 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

2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
2-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162727
2-bromo-N-[2-[(4-hydroxy-2-methylbutyl)amino]-2-oxoethyl]benzamide
CID 66108423
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
3-[[2-(2-bromophenoxy)acetyl]amino]butanoic acid
CID 120522773
2-bromo-N-[2-oxo-2-[2-(1-phenylethylidene)hydrazinyl]ethyl]benzamide
CID 7224842
2-bromo-N-[2-oxo-2-(3-propan-2-ylanilino)ethyl]benzamide
CID 18272438
2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]benzoic acid
CID 43567862
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
2-bromo-N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]benzamide
CID 104889713
3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 43360766
N-(4-aminobutan-2-yl)-2-bromobenzamide
CID 139298037

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid (CID 43360744) is 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)CNC(=O)c1ccccc1Br.
What is the InChIKey of 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is BIOUCFGZJZARQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-8(6-12(18)19)16-11(17)7-15-13(20)9-4-2-3-5-10(9)14/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid?
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 343.18 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 43360744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).