(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid

C14H18N2O4S — CID 58730262

IUPAC(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid
SMILESC#CCN[C@@H](CC(S)Cn1ccc(=O)c(O)c1C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-5-15-11(14(19)20)7-10(21)8-16-6-4-12(17)13(18)9(16)2/h1,4,6,10-11,15,18,21H,5,7-8H2,2H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyRDIWRWOGKAZWFO-DTIOYNMSSA-N
MW310.38 g/mol
LogP0.23
Rot. Bonds7

About (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid

(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid (PubChem CID 58730262) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid
PubChem CID58730262
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid
SMILESC#CCN[C@@H](CC(S)Cn1ccc(=O)c(O)c1C)C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-3-5-15-11(14(19)20)7-10(21)8-16-6-4-12(17)13(18)9(16)2/h1,4,6,10-11,15,18,21H,5,7-8H2,2H3,(H,19,20)/t10?,11-/m0/s1
InChIKeyRDIWRWOGKAZWFO-DTIOYNMSSA-N
XLogP0.23
TPSA91.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid?
The IUPAC name of (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid (CID 58730262) is (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid.
What is the SMILES notation for (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid?
The canonical SMILES for (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid is C#CCN[C@@H](CC(S)Cn1ccc(=O)c(O)c1C)C(=O)O.
What is the InChIKey of (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid?
The InChIKey is RDIWRWOGKAZWFO-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-5-15-11(14(19)20)7-10(21)8-16-6-4-12(17)13(18)9(16)2/h1,4,6,10-11,15,18,21H,5,7-8H2,2H3,(H,19,20)/t10?,11-/m0/s1.
What are the key properties of (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid?
(2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-2-(prop-2-ynylamino)-4-sulfanylpentanoic acid is sourced from PubChem (CID 58730262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).