(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid

C13H18N2O4S — CID 61137613

IUPAC(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
SMILESCC(NC(=O)c1cccs1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyLSUOOLHPUDVRST-HTLJXXAVSA-N
MW298.36 g/mol
LogP1.09
Rot. Bonds6

About (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid

(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid (PubChem CID 61137613) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
PubChem CID61137613
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
SMILESCC(NC(=O)c1cccs1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1
InChIKeyLSUOOLHPUDVRST-HTLJXXAVSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]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

methyl 3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoate
CID 43409419
N-(1-anilino-1-oxopropan-2-yl)thiophene-2-carboxamide
CID 42929942
N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]thiophene-2-carboxamide
CID 51305133
N-[1-[(1-amino-4-methylpentan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 119585489
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 115286900
3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 4067887
N-[1-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47798414
2-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]butanoic acid
CID 119223879
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
N-[1-[(3-hydroxy-2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 115884647

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid (CID 61137613) is (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid is CC(NC(=O)c1cccs1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
The InChIKey is LSUOOLHPUDVRST-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7(2)10(13(18)19)15-11(16)8(3)14-12(17)9-5-4-6-20-9/h4-8,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid?
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 61137613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).