(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid

C12H18N2O3S2 — CID 104910048

IUPAC(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-18-6-4-10(11(15)16)14-12(17)13-5-2-9-3-7-19-8-9/h3,7-8,10H,2,4-6H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyFZXUJBYXLRCNTM-SNVBAGLBSA-N
MW302.42 g/mol
LogP1.80
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 104910048) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
PubChem CID104910048
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCSCC[C@@H](NC(=O)NCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-18-6-4-10(11(15)16)14-12(17)13-5-2-9-3-7-19-8-9/h3,7-8,10H,2,4-6H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1
InChIKeyFZXUJBYXLRCNTM-SNVBAGLBSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic 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

4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55076436
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
(2S)-4-methylsulfanyl-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 63823624
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
(2R)-4-methylsulfanyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 106404594
(2R)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106420767
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
(2R)-4-methylsulfanyl-2-(3-methylsulfonylpropylcarbamoylamino)butanoic acid
CID 104910172

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid (CID 104910048) is (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid is CSCC[C@@H](NC(=O)NCCc1ccsc1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is FZXUJBYXLRCNTM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-18-6-4-10(11(15)16)14-12(17)13-5-2-9-3-7-19-8-9/h3,7-8,10H,2,4-6H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 302.42 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104910048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).