(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid

C11H20N2O5S — CID 113494173

IUPAC(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCC(C)SC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7(19-3)4-5-12-11(17)13-8(10(15)16)6-9(14)18-2/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1
InChIKeyVEYLATGVEUTNTN-MQWKRIRWSA-N
MW292.36 g/mol
LogP0.44
Rot. Bonds8

About (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid

(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 113494173) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
PubChem CID113494173
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)NCCC(C)SC)C(=O)O
InChIInChI=1S/C11H20N2O5S/c1-7(19-3)4-5-12-11(17)13-8(10(15)16)6-9(14)18-2/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1
InChIKeyVEYLATGVEUTNTN-MQWKRIRWSA-N
XLogP0.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-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)-4-amino-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid
CID 113494157
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-4-oxobutanoic acid
CID 63305115
(2S)-2-(3-methylsulfanylbutylcarbamoylamino)hexanoic acid
CID 107146570
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026
(2S)-4-methoxy-2-(2-methylsulfonylethylcarbamoylamino)-4-oxobutanoic acid
CID 55205376
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307403
(2S)-4-methoxy-2-(3-methylbut-2-enylcarbamoylamino)-4-oxobutanoic acid
CID 106191557
(2S)-4-methoxy-4-oxo-2-(prop-2-enylcarbamoylamino)butanoic acid
CID 63307007
(2S)-4-methoxy-2-(3-methylpentan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 63305245
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-4-oxo-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 63307314
(2R)-2-(2-aminoethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 107826511

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid (CID 113494173) is (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)NCCC(C)SC)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is VEYLATGVEUTNTN-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-7(19-3)4-5-12-11(17)13-8(10(15)16)6-9(14)18-2/h7-8H,4-6H2,1-3H3,(H,15,16)(H2,12,13,17)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid?
(2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 292.36 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-2-(3-methylsulfanylbutylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 113494173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).