(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid

C12H18N2O3S — CID 61199612

IUPAC(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)C(C)C)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-5-4-6-18-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1
InChIKeyGWOJEWGVPFVOFM-HTLJXXAVSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds5

About (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 61199612) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
PubChem CID61199612
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)C(C)C)c1cccs1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-5-4-6-18-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1
InChIKeyGWOJEWGVPFVOFM-HTLJXXAVSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-3-methyl-2-(1-thiophen-2-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

(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
1-phenyl-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 1158599
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]propanediamide
CID 36974814
1-phenyl-3-[(1S)-1-thiophen-2-ylethyl]urea
CID 1158597
2-acetamido-3-methyl-N-(1-thiophen-2-ylethyl)butanamide
CID 18126793
(2S)-2-hydroxy-3-(1-thiophen-2-ylethylcarbamoylamino)propanoic acid
CID 107838444
1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 55127095
2-cyclohexyl-2-(1-thiophen-2-ylethylcarbamoylamino)acetic acid
CID 61199438
(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 768439

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid (CID 61199612) is (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid is CC(NC(=O)N[C@H](C(=O)O)C(C)C)c1cccs1.
What is the InChIKey of (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is GWOJEWGVPFVOFM-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-5-4-6-18-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61199612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).