(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid

C10H11Br2NO3S — CID 61136905

IUPAC(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C10H11Br2NO3S/c1-4(2)7(10(15)16)13-9(14)6-3-5(11)8(12)17-6/h3-4,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyUZOQEVIFZQQWNM-ZETCQYMHSA-N
MW385.08 g/mol
LogP3.11
Rot. Bonds4

About (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 61136905) has the molecular formula C10H11Br2NO3S and a molecular weight of 385.08 g/mol. Its IUPAC name is (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID61136905
Molecular FormulaC10H11Br2NO3S
Molecular Weight385.08 g/mol
Exact Mass382.88
IUPAC Name(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O
InChIInChI=1S/C10H11Br2NO3S/c1-4(2)7(10(15)16)13-9(14)6-3-5(11)8(12)17-6/h3-4,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyUZOQEVIFZQQWNM-ZETCQYMHSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic 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

2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
(2R)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 79010793
(2S)-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 61137175
4,5-dibromo-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 80536678
N-(4-amino-4-oxobutan-2-yl)-4,5-dibromothiophene-2-carboxamide
CID 115649755
4,5-dibromo-N-(6-methylheptan-2-yl)thiophene-2-carboxamide
CID 71627844
(2R)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-2-phenylacetic acid
CID 61144895
methyl (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3,3-dimethylbutanoate
CID 110191726
(2S)-2-[(5-acetylthiophene-2-carbonyl)amino]-3-methylbutanoic acid
CID 119360555
4,5-dibromo-N-(dicyclopropylmethyl)thiophene-2-carboxamide
CID 31030719
4,5-dibromo-N-[1-(furan-2-yl)ethyl]thiophene-2-carboxamide
CID 17480059
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid (CID 61136905) is (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(Br)c(Br)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is UZOQEVIFZQQWNM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11Br2NO3S/c1-4(2)7(10(15)16)13-9(14)6-3-5(11)8(12)17-6/h3-4,7H,1-2H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 385.08 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 61136905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).