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

C14H18BrNO3 — CID 113415870

IUPAC3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)CCc1cccc(Br)c1)C(C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(14(18)19)10(2)16-13(17)7-6-11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAENPMVBXEITYLP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds6

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

3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid (PubChem CID 113415870) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
PubChem CID113415870
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
SMILESCC(NC(=O)CCc1cccc(Br)c1)C(C)C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-9(14(18)19)10(2)16-13(17)7-6-11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAENPMVBXEITYLP-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-(3-bromophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79252822
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
methyl 2-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoate
CID 43404120
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
N-(3-aminobutyl)-3-(3-bromophenyl)propanamide
CID 119497411
3-(3-bromophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103855882
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
3-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120653201
3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 91399058
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid (CID 113415870) is 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid is CC(NC(=O)CCc1cccc(Br)c1)C(C)C(=O)O.
What is the InChIKey of 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid?
The InChIKey is AENPMVBXEITYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(14(18)19)10(2)16-13(17)7-6-11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid?
3-[3-(3-bromophenyl)propanoylamino]-2-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 3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 113415870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).