(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid

C16H25NO3S — CID 119363271

IUPAC(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid
SMILESCc1cc(CCCC(=O)N[C@H](CC(C)C)C(=O)O)c(C)s1
InChIInChI=1S/C16H25NO3S/c1-10(2)8-14(16(19)20)17-15(18)7-5-6-13-9-11(3)21-12(13)4/h9-10,14H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyJFOJSFZFLMVESJ-CQSZACIVSA-N
MW311.45 g/mol
LogP3.30
Rot. Bonds8

About (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid

(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid (PubChem CID 119363271) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid
PubChem CID119363271
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid
SMILESCc1cc(CCCC(=O)N[C@H](CC(C)C)C(=O)O)c(C)s1
InChIInChI=1S/C16H25NO3S/c1-10(2)8-14(16(19)20)17-15(18)7-5-6-13-9-11(3)21-12(13)4/h9-10,14H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1
InChIKeyJFOJSFZFLMVESJ-CQSZACIVSA-N
XLogP3.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-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-[[2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695178
(2S)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-3-methylbutanoic acid
CID 119359559
(2R)-4-methyl-2-[4-(5-methylthiophen-2-yl)butanoylamino]pentanoic acid
CID 119364370
N-(3-aminobutyl)-4-(2,5-dimethylthiophen-3-yl)butanamide
CID 119499768
4-(2,5-dimethylthiophen-3-yl)-N-(3-hydroxy-4-methylpentyl)butanamide
CID 111970464
4-(2,5-dimethylthiophen-3-yl)-N-[(2R)-2-(ethylamino)propyl]butanamide;hydrochloride
CID 120652846
(2R)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975412
(2S)-4-methyl-2-(octanoylamino)pentanoic acid
CID 15021466
(2S)-4-methyl-2-(tetracosanoylamino)pentanoic acid
CID 171116901
(2S)-4-methyl-2-(pentadecanoylamino)pentanoic acid
CID 54331833
N-(2-amino-2-phenylethyl)-4-(2,5-dimethylthiophen-3-yl)butanamide;hydrochloride
CID 119529711
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid (CID 119363271) is (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid is Cc1cc(CCCC(=O)N[C@H](CC(C)C)C(=O)O)c(C)s1.
What is the InChIKey of (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid?
The InChIKey is JFOJSFZFLMVESJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-10(2)8-14(16(19)20)17-15(18)7-5-6-13-9-11(3)21-12(13)4/h9-10,14H,5-8H2,1-4H3,(H,17,18)(H,19,20)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid?
(2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid has a molecular weight of 311.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,5-dimethylthiophen-3-yl)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).