2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid

C13H18BrNO3S — CID 119188027

IUPAC2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-8(2)5-11(13(17)18)15-12(16)4-3-10-6-9(14)7-19-10/h6-8,11H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAVSWCOGNNZHGHF-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.06
Rot. Bonds7

About 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid

2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid (PubChem CID 119188027) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
PubChem CID119188027
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-8(2)5-11(13(17)18)15-12(16)4-3-10-6-9(14)7-19-10/h6-8,11H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAVSWCOGNNZHGHF-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119368217
2-[[3-(4-bromothiophen-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119252765
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
(2R)-2-[3-(4-bromothiophen-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366912
(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
3-(4-bromothiophen-2-yl)-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 86897384
2-[(5-bromothiophene-3-carbonyl)amino]-4-methylpentanoic acid
CID 43353273
2-[3-(4-fluorophenyl)propanoylamino]-4-methylpentanoic acid
CID 43092855
N-(3-aminobutyl)-3-(4-bromothiophen-2-yl)propanamide;hydrochloride
CID 119499711
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid (CID 119188027) is 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid?
The InChIKey is AVSWCOGNNZHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-8(2)5-11(13(17)18)15-12(16)4-3-10-6-9(14)7-19-10/h6-8,11H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid?
2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid has a molecular weight of 348.26 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromothiophen-2-yl)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119188027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).