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

C14H18BrNO3 — CID 64671922

IUPAC3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-14(2,9-13(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLABINMIAYDAFAB-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.75
Rot. Bonds6

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

3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid (PubChem CID 64671922) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
PubChem CID64671922
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-14(2,9-13(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLABINMIAYDAFAB-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3-bromophenyl)propanamide;hydrochloride
CID 119607381
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
2-(3-bromophenyl)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100702626
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
2-[3-(3-bromophenyl)propanoylamino]oxyacetic acid
CID 60667850
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
CID 115429457
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
3-[3-(3-bromophenyl)propanoylamino]-2-methylbutanoic acid
CID 113415870
3-(3-bromophenyl)-N-cyanopropanamide
CID 79193690
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid (CID 64671922) is 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CCc1cccc(Br)c1.
What is the InChIKey of 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is LABINMIAYDAFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-14(2,9-13(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-5,8H,6-7,9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid?
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.75, 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]-3-methylbutanoic acid is sourced from PubChem (CID 64671922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).