(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid

C10H15N3O3S2 — CID 61190813

IUPAC(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ncc(C)s1)C(=O)O
InChIInChI=1S/C10H15N3O3S2/c1-6-5-11-10(18-6)13-9(16)12-7(8(14)15)3-4-17-2/h5,7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/t7-/m0/s1
InChIKeyCOCYKCLZRXQBIA-ZETCQYMHSA-N
MW289.38 g/mol
LogP1.78
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid

(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 61190813) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID61190813
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ncc(C)s1)C(=O)O
InChIInChI=1S/C10H15N3O3S2/c1-6-5-11-10(18-6)13-9(16)12-7(8(14)15)3-4-17-2/h5,7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/t7-/m0/s1
InChIKeyCOCYKCLZRXQBIA-ZETCQYMHSA-N
XLogP1.78
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid (CID 61190813) is (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is CSCC[C@H](NC(=O)Nc1ncc(C)s1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is COCYKCLZRXQBIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-6-5-11-10(18-6)13-9(16)12-7(8(14)15)3-4-17-2/h5,7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/t7-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(5-methyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61190813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).