2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid

C14H18BrNO3 — CID 119348409

IUPAC2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(2)13(14(18)19)16-12(17)8-5-10-3-6-11(15)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHUQIIZCJTUGBSE-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds6

About 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid

2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 119348409) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID119348409
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(2)13(14(18)19)16-12(17)8-5-10-3-6-11(15)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHUQIIZCJTUGBSE-UHFFFAOYSA-N
XLogP2.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[3-[4-(methylsulfamoyl)phenyl]propanoylamino]butanoic acid
CID 119169867
(2S)-2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137171
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
3-methyl-2-(3-thiophen-3-ylpropanoylamino)butanoic acid
CID 119169875
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
(2R)-3-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]butanoic acid
CID 119368533
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
(2S,3R)-2-[3-(4-aminophenyl)propanoylamino]-3-hydroxybutanoic acid
CID 104965265
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]-3-methylbutanoic acid
CID 94966651
3-hydroxy-2-(3-pyridin-4-ylpropanoylamino)butanoic acid
CID 113269883
(2S)-2-[3-(2-hydroxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 61137608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid (CID 119348409) is 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)CCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is HUQIIZCJTUGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(2)13(14(18)19)16-12(17)8-5-10-3-6-11(15)7-4-10/h3-4,6-7,9,13H,5,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid?
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119348409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).