4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid

C14H18BrNO3 — CID 167842148

IUPAC4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
SMILESCc1cc(CCC(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-9-11(4-6-12(10)15)5-7-13(17)16-8-2-3-14(18)19/h4,6,9H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFKXIVXJKEXABFQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.67
Rot. Bonds7

About 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid

4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid (PubChem CID 167842148) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
PubChem CID167842148
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid
SMILESCc1cc(CCC(=O)NCCCC(=O)O)ccc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-9-11(4-6-12(10)15)5-7-13(17)16-8-2-3-14(18)19/h4,6,9H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyFKXIVXJKEXABFQ-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119501581
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
3-[3-(4-methoxy-3-methylphenyl)propanoylamino]propanoic acid
CID 110835538
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
3-(4-bromo-3-methylphenyl)-N-[(2R,4S)-4-hydroxy-2-methylpentyl]propanamide
CID 96570209
3-(4-bromo-3-methylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119535206
6-[3-(3,5-dimethylphenyl)propanoylamino]hexanoic acid
CID 120522582
4-[3-(2-bromophenyl)propanoylamino]butanoic acid
CID 75428748
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
3-(4-bromo-3-methylphenyl)-N-[(2-hydroxycyclopentyl)methyl]propanamide
CID 111912095
cis-(1S,3R)-3-[3-(4-bromo-3-methylphenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 120676009
4-[4-(4-propylphenyl)butanoylamino]butanoic acid
CID 82224500

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid (CID 167842148) is 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid is Cc1cc(CCC(=O)NCCCC(=O)O)ccc1Br.
What is the InChIKey of 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid?
The InChIKey is FKXIVXJKEXABFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-9-11(4-6-12(10)15)5-7-13(17)16-8-2-3-14(18)19/h4,6,9H,2-3,5,7-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid?
4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-methylphenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 167842148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).