(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

C9H12N2O3S2 — CID 59947593

IUPAC(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)CSc1nccs1
InChIInChI=1S/C9H12N2O3S2/c1-10-6(4-8(13)14)7(12)5-16-9-11-2-3-15-9/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyUYLKGEHOLGARNA-LURJTMIESA-N
MW260.34 g/mol
LogP0.87
Rot. Bonds7

About (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid

(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (PubChem CID 59947593) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
PubChem CID59947593
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)CSc1nccs1
InChIInChI=1S/C9H12N2O3S2/c1-10-6(4-8(13)14)7(12)5-16-9-11-2-3-15-9/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyUYLKGEHOLGARNA-LURJTMIESA-N
XLogP0.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The IUPAC name of (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid (CID 59947593) is (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is CN[C@@H](CC(=O)O)C(=O)CSc1nccs1.
What is the InChIKey of (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
The InChIKey is UYLKGEHOLGARNA-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-10-6(4-8(13)14)7(12)5-16-9-11-2-3-15-9/h2-3,6,10H,4-5H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid?
(3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid has a molecular weight of 260.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-oxo-5-(1,3-thiazol-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 59947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).