2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid

C14H20BrNO3S — CID 43171239

IUPAC2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-3-9(2)13(14(18)19)16-12(17)6-4-5-10-7-8-11(15)20-10/h7-9,13H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRWYFCZQNGSWNNQ-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.45
Rot. Bonds8

About 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid

2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid (PubChem CID 43171239) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
PubChem CID43171239
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCc1ccc(Br)s1)C(=O)O
InChIInChI=1S/C14H20BrNO3S/c1-3-9(2)13(14(18)19)16-12(17)6-4-5-10-7-8-11(15)20-10/h7-9,13H,3-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRWYFCZQNGSWNNQ-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307425
4-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylbutanoic acid
CID 81063121
4-amino-2-[4-(5-bromothiophen-2-yl)butanoylamino]-4-oxobutanoic acid
CID 43171463
4-(5-bromothiophen-2-yl)-N-(2-hydroxybutyl)butanamide
CID 113492709
(2S,3S)-2-[3-(2-bromophenyl)propanoylamino]-3-methylpentanoic acid
CID 119193793
4-(5-bromothiophen-2-yl)-N-(1-thiophen-2-ylpropan-2-yl)butanamide
CID 78861198
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 119212149
propan-2-yl 4-(5-bromothiophen-2-yl)butanoate
CID 112723023
4-(5-bromothiophen-2-yl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)butanamide
CID 106353383
4-(5-bromothiophen-2-yl)-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]butanamide
CID 78875354
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S,3S)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-3-methylpentanoic acid
CID 119193926

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid (CID 43171239) is 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CCCc1ccc(Br)s1)C(=O)O.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid?
The InChIKey is RWYFCZQNGSWNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-9(2)13(14(18)19)16-12(17)6-4-5-10-7-8-11(15)20-10/h7-9,13H,3-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid?
2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid has a molecular weight of 362.29 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43171239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).