(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

C9H13N3O3S — CID 28777555

IUPAC(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nnsc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)10-8(13)7-5(3)11-12-16-7/h4,6H,1-3H3,(H,10,13)(H,14,15)/t6-/m0/s1
InChIKeyCLATYQYNHWWTCH-LURJTMIESA-N
MW243.29 g/mol
LogP0.69
Rot. Bonds4

About (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (PubChem CID 28777555) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
PubChem CID28777555
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nnsc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)10-8(13)7-5(3)11-12-16-7/h4,6H,1-3H3,(H,10,13)(H,14,15)/t6-/m0/s1
InChIKeyCLATYQYNHWWTCH-LURJTMIESA-N
XLogP0.69
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid (CID 28777555) is (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is Cc1nnsc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is CLATYQYNHWWTCH-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4(2)6(9(14)15)10-8(13)7-5(3)11-12-16-7/h4,6H,1-3H3,(H,10,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylthiadiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 28777555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).