(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

C10H15N3O4S — CID 106382744

IUPAC(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-5(2)7(8(14)15)13-9(16)11-3-6-4-18-10(17)12-6/h4-5,7H,3H2,1-2H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m0/s1
InChIKeyMLJOFFAQLZVTLC-ZETCQYMHSA-N
MW273.31 g/mol
LogP0.34
Rot. Bonds5

About (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 106382744) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID106382744
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O4S/c1-5(2)7(8(14)15)13-9(16)11-3-6-4-18-10(17)12-6/h4-5,7H,3H2,1-2H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m0/s1
InChIKeyMLJOFFAQLZVTLC-ZETCQYMHSA-N
XLogP0.34
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (CID 106382744) is (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is MLJOFFAQLZVTLC-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-5(2)7(8(14)15)13-9(16)11-3-6-4-18-10(17)12-6/h4-5,7H,3H2,1-2H3,(H,12,17)(H,14,15)(H2,11,13,16)/t7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106382744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).