(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid

C12H15N3O5S — CID 107821254

IUPAC(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)N[C@H](CC(N)=O)C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H15N3O5S/c1-15(11(18)8-3-2-4-21-8)6-10(17)14-7(12(19)20)5-9(13)16/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)(H,19,20)/t7-/m1/s1
InChIKeyMRLDJKLDRASGJA-SSDOTTSWSA-N
MW313.33 g/mol
LogP-0.74
Rot. Bonds7

About (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 107821254) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID107821254
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCN(CC(=O)N[C@H](CC(N)=O)C(=O)O)C(=O)c1cccs1
InChIInChI=1S/C12H15N3O5S/c1-15(11(18)8-3-2-4-21-8)6-10(17)14-7(12(19)20)5-9(13)16/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)(H,19,20)/t7-/m1/s1
InChIKeyMRLDJKLDRASGJA-SSDOTTSWSA-N
XLogP-0.74
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic 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-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]hexanoic acid
CID 107144518
4-methoxy-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]butanoic acid
CID 62478757
2-cyclopropyl-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 62695136
2-hydroxy-3-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]propanoic acid
CID 66167883
N-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 79252389
2-(thiophene-2-carbonylamino)butanedioic acid
CID 18517511
4-amino-4-oxo-2-(4-thiophen-2-ylbutanoylamino)butanoic acid
CID 43175940
N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 64793762
(2R)-4-amino-4-oxo-2-(1-thiophen-2-ylpropylcarbamoylamino)butanoic acid
CID 107826898
N-[2-(2-bromoprop-2-enylamino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 47438669
N-[2-(4-hydroxybutylamino)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 106843658
N-[2-[(3-hydroxy-4-methylpentyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 111460860

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 107821254) is (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid is CN(CC(=O)N[C@H](CC(N)=O)C(=O)O)C(=O)c1cccs1.
What is the InChIKey of (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is MRLDJKLDRASGJA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-15(11(18)8-3-2-4-21-8)6-10(17)14-7(12(19)20)5-9(13)16/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)(H,19,20)/t7-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 313.33 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).