(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid

C8H12N2O2S2 — CID 44545841

IUPAC(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid
SMILESCN(c1nccs1)[C@@H](CCS)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-10(8-9-3-5-14-8)6(2-4-13)7(11)12/h3,5-6,13H,2,4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeySECMUYMBFKTYBE-LURJTMIESA-N
MW232.33 g/mol
LogP1.35
Rot. Bonds5

About (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid

(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid (PubChem CID 44545841) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid
PubChem CID44545841
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid
SMILESCN(c1nccs1)[C@@H](CCS)C(=O)O
InChIInChI=1S/C8H12N2O2S2/c1-10(8-9-3-5-14-8)6(2-4-13)7(11)12/h3,5-6,13H,2,4H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeySECMUYMBFKTYBE-LURJTMIESA-N
XLogP1.35
TPSA53.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid (CID 44545841) is (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid is CN(c1nccs1)[C@@H](CCS)C(=O)O.
What is the InChIKey of (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid?
The InChIKey is SECMUYMBFKTYBE-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-10(8-9-3-5-14-8)6(2-4-13)7(11)12/h3,5-6,13H,2,4H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid?
(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 44545841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).