2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid

C16H22BrNO3 — CID 115429457

IUPAC2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-3-16(4-2,15(20)21)11-18-14(19)9-8-12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDMKQLZRPSGOUNV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.39
Rot. Bonds8

About 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid

2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 115429457) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
PubChem CID115429457
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)CCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-3-16(4-2,15(20)21)11-18-14(19)9-8-12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyDMKQLZRPSGOUNV-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
3-[3-(3-bromophenyl)propanoylamino]propanoic acid
CID 43240494
3-(3-bromophenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119502303
2-[[2-[3-(3-bromophenyl)propanoylamino]acetyl]amino]acetic acid
CID 43387616
3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83029524
N-(2-aminoethyl)-3-(3-bromophenyl)propanamide
CID 94697075
3-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120653201
3-(3-bromophenyl)-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 78771852
3-[3-(3-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 64671922
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
3-(3-bromophenyl)-N-[(2-chlorophenyl)methyl]propanamide
CID 43011216
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid (CID 115429457) is 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)CCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is DMKQLZRPSGOUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-16(4-2,15(20)21)11-18-14(19)9-8-12-6-5-7-13(17)10-12/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid?
2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)propanoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).