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

C11H17N3O4S — CID 106382757

IUPAC(2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)7(8(15)16)14-9(17)12-4-6-5-19-10(18)13-6/h5,7H,4H2,1-3H3,(H,13,18)(H,15,16)(H2,12,14,17)/t7-/m1/s1
InChIKeyXFIHSCDVOHAKKA-SSDOTTSWSA-N
MW287.34 g/mol
LogP0.73
Rot. Bonds4

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

(2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 106382757) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID106382757
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name(2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H17N3O4S/c1-11(2,3)7(8(15)16)14-9(17)12-4-6-5-19-10(18)13-6/h5,7H,4H2,1-3H3,(H,13,18)(H,15,16)(H2,12,14,17)/t7-/m1/s1
InChIKeyXFIHSCDVOHAKKA-SSDOTTSWSA-N
XLogP0.73
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (CID 106382757) is (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is CC(C)(C)[C@H](NC(=O)NCc1csc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is XFIHSCDVOHAKKA-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-11(2,3)7(8(15)16)14-9(17)12-4-6-5-19-10(18)13-6/h5,7H,4H2,1-3H3,(H,13,18)(H,15,16)(H2,12,14,17)/t7-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 106382757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).