(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one

C9H18N2OS — CID 87756668

IUPAC(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)S1=CNCC1
InChIInChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)13-5-4-11-6-13/h6-8,11H,3-5,10H2,1-2H3/t7-,8-,13?/m0/s1
InChIKeyFUNLRWZRVHKJAM-UDUUBDRPSA-N
MW202.32 g/mol
LogP0.52
Rot. Bonds3

About (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one (PubChem CID 87756668) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one
PubChem CID87756668
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)S1=CNCC1
InChIInChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)13-5-4-11-6-13/h6-8,11H,3-5,10H2,1-2H3/t7-,8-,13?/m0/s1
InChIKeyFUNLRWZRVHKJAM-UDUUBDRPSA-N
XLogP0.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

chloro (2S,3S)-2-amino-3-methylpentanoate
CID 87588492
(2S)-2-amino-3-methylpentanamide
CID 10290817
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3R)-2-amino-3-methyl-1-(1,3-thiazolidin-2-yl)pentan-1-one
CID 10125142
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
(3S)-2-amino-3-methylpentanamide;sulfane
CID 159517895
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
(5R)-4-amino-2,5-dimethylheptan-3-one
CID 59877270

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one (CID 87756668) is (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)S1=CNCC1.
What is the InChIKey of (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one?
The InChIKey is FUNLRWZRVHKJAM-UDUUBDRPSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)13-5-4-11-6-13/h6-8,11H,3-5,10H2,1-2H3/t7-,8-,13?/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one has a molecular weight of 202.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(4,5-dihydro-3H-1,3-thiazol-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 87756668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).