(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole

C9H16N2O2S — CID 160877900

IUPAC(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole
SMILESCC[C@H](C)[C@H](N)C(=O)O.c1cscn1
InChIInChI=1S/C6H13NO2.C3H3NS/c1-3-4(2)5(7)6(8)9;1-2-5-3-4-1/h4-5H,3,7H2,1-2H3,(H,8,9);1-3H/t4-,5-;/m0./s1
InChIKeySMQIFDXBLPHLLN-FHAQVOQBSA-N
MW216.31 g/mol
LogP1.59
Rot. Bonds3

About (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole

(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole (PubChem CID 160877900) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole
PubChem CID160877900
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole
SMILESCC[C@H](C)[C@H](N)C(=O)O.c1cscn1
InChIInChI=1S/C6H13NO2.C3H3NS/c1-3-4(2)5(7)6(8)9;1-2-5-3-4-1/h4-5H,3,7H2,1-2H3,(H,8,9);1-3H/t4-,5-;/m0./s1
InChIKeySMQIFDXBLPHLLN-FHAQVOQBSA-N
XLogP1.59
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole 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,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole (CID 160877900) is (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole is CC[C@H](C)[C@H](N)C(=O)O.c1cscn1.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole?
The InChIKey is SMQIFDXBLPHLLN-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H13NO2.C3H3NS/c1-3-4(2)5(7)6(8)9;1-2-5-3-4-1/h4-5H,3,7H2,1-2H3,(H,8,9);1-3H/t4-,5-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole?
(2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole has a molecular weight of 216.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoic acid;1,3-thiazole is sourced from PubChem (CID 160877900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).