(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid

C8H10N2O2S — CID 55273447

IUPAC(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c9-6(4-7(11)12)5-2-1-3-10-8(5)13/h1-3,6H,4,9H2,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyWSDYJXAABZSMKS-LURJTMIESA-N
MW198.25 g/mol
LogP1.22
Rot. Bonds3

About (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid

(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid (PubChem CID 55273447) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
PubChem CID55273447
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc[nH]c1=S
InChIInChI=1S/C8H10N2O2S/c9-6(4-7(11)12)5-2-1-3-10-8(5)13/h1-3,6H,4,9H2,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKeyWSDYJXAABZSMKS-LURJTMIESA-N
XLogP1.22
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-amino-3-(2-bromo-1H-pyrrol-3-yl)propanoic acid
CID 130718416
3-[(1S)-1-amino-2-methoxyethyl]-1H-pyridine-2-thione
CID 55294327
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
3-amino-3-(2-hydroxy-3-iodophenyl)propanoic acid
CID 130141983
3-(1-amino-2-hydroxypropyl)-1H-pyridine-2-thione
CID 55282503
(3S)-3-amino-3-(2,3-diaminophenyl)propanoic acid
CID 55268840
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
3-amino-3-(2-bromo-3-hydroxyphenyl)propanoic acid
CID 130041935
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
(3S)-3-amino-3-(3-hydroxy-1H-pyrrol-2-yl)propanoic acid
CID 131059457

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid (CID 55273447) is (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid is N[C@@H](CC(=O)O)c1ccc[nH]c1=S.
What is the InChIKey of (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid?
The InChIKey is WSDYJXAABZSMKS-LURJTMIESA-N. The full InChI is InChI=1S/C8H10N2O2S/c9-6(4-7(11)12)5-2-1-3-10-8(5)13/h1-3,6H,4,9H2,(H,10,13)(H,11,12)/t6-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid?
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid is sourced from PubChem (CID 55273447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).