(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid

C11H16N2O3S — CID 115286900

IUPAC(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-6(2)9(11(15)16)13-10(14)8(12)7-4-3-5-17-7/h3-6,8-9H,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyLLCRDRPVEZRJAW-GKAPJAKFSA-N
MW256.33 g/mol
LogP0.97
Rot. Bonds5

About (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid

(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid (PubChem CID 115286900) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
PubChem CID115286900
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C(N)c1cccs1)C(=O)O
InChIInChI=1S/C11H16N2O3S/c1-6(2)9(11(15)16)13-10(14)8(12)7-4-3-5-17-7/h3-6,8-9H,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyLLCRDRPVEZRJAW-GKAPJAKFSA-N
XLogP0.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)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

(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3,3-dimethylbutanoic acid
CID 113353099
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
CID 113279146
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612
2-amino-N-(1-hydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115286053
(2S)-3-methyl-2-[2-(thiophene-2-carbonylamino)propanoylamino]butanoic acid
CID 61137613
2-amino-N-(1,3-dihydroxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287404
(2R)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-2-phenylacetic acid
CID 115286894
2-amino-N-(1,1-dimethoxypropan-2-yl)-2-thiophen-2-ylacetamide
CID 115287355
(2R)-4-amino-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-oxobutanoic acid
CID 114005146
2-[(3-amino-2-methylbutanoyl)amino]-2-thiophen-2-ylacetic acid
CID 113416393
2-amino-2-thiophen-2-ylacetic acid;hydrochloride
CID 69120250
4-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid
CID 113279358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid (CID 115286900) is (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C(N)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is LLCRDRPVEZRJAW-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)9(11(15)16)13-10(14)8(12)7-4-3-5-17-7/h3-6,8-9H,12H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-thiophen-2-ylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 115286900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).