(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid

C11H16N2O4S — CID 66605531

IUPAC(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid
SMILESCCC(SC[C@@H](N)C(=O)O)n1ccc(=O)c(O)c1
InChIInChI=1S/C11H16N2O4S/c1-2-10(18-6-7(12)11(16)17)13-4-3-8(14)9(15)5-13/h3-5,7,10,15H,2,6,12H2,1H3,(H,16,17)/t7-,10?/m1/s1
InChIKeyKVAZJBCFTDUCMD-PVSHWOEXSA-N
MW272.33 g/mol
LogP0.61
Rot. Bonds6

About (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid

(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid (PubChem CID 66605531) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid
PubChem CID66605531
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid
SMILESCCC(SC[C@@H](N)C(=O)O)n1ccc(=O)c(O)c1
InChIInChI=1S/C11H16N2O4S/c1-2-10(18-6-7(12)11(16)17)13-4-3-8(14)9(15)5-13/h3-5,7,10,15H,2,6,12H2,1H3,(H,16,17)/t7-,10?/m1/s1
InChIKeyKVAZJBCFTDUCMD-PVSHWOEXSA-N
XLogP0.61
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)-4-methylsulfanylbutanoic acid
CID 174816048
2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)propanoic acid;iron
CID 67948493
(2S)-2-amino-3-[(2R)-butan-2-yl]sulfanylpropanoic acid
CID 28744671
2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)butanoic acid
CID 82212086
2-amino-6-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
CID 25205018
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329
(2S)-2-amino-3-(1-amino-2-oxopropyl)sulfanylpropanoic acid
CID 87664921
(2S)-2-amino-6-[(5-hydroxy-2-methyl-4-oxo-1-pyridinyl)amino]hexanoic acid
CID 70501467
2-amino-3-(2-fluoro-4-hydroxy-3-methylsulfanylphenyl)propanoic acid
CID 117364576
2-amino-3-[(1R)-1-hydroxy-2-oxopropyl]sulfanylpropanoic acid
CID 139470028
2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681
2-aminobutanoic acid;ethane
CID 90764297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid (CID 66605531) is (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid is CCC(SC[C@@H](N)C(=O)O)n1ccc(=O)c(O)c1.
What is the InChIKey of (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid?
The InChIKey is KVAZJBCFTDUCMD-PVSHWOEXSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-2-10(18-6-7(12)11(16)17)13-4-3-8(14)9(15)5-13/h3-5,7,10,15H,2,6,12H2,1H3,(H,16,17)/t7-,10?/m1/s1.
What are the key properties of (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid?
(2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-(3-hydroxy-4-oxo-1-pyridinyl)propylsulfanyl]propanoic acid is sourced from PubChem (CID 66605531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).