(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid

C14H18N2O4S — CID 54245097

IUPAC(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)S
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)20-11(17)7-10(13(19)21)16-12(18)9-5-4-6-15-8-9/h4-6,8,10H,7H2,1-3H3,(H,16,18)(H,19,21)/t10-/m1/s1
InChIKeyQSSCAYSMUUMZJO-SNVBAGLBSA-N
MW310.38 g/mol
LogP1.37
Rot. Bonds5

About (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid

(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid (PubChem CID 54245097) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid.

Molecular Properties

Compound Name(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
PubChem CID54245097
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)S
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)20-11(17)7-10(13(19)21)16-12(18)9-5-4-6-15-8-9/h4-6,8,10H,7H2,1-3H3,(H,16,18)(H,19,21)/t10-/m1/s1
InChIKeyQSSCAYSMUUMZJO-SNVBAGLBSA-N
XLogP1.37
TPSA85.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
tert-butyl N-[(2S)-3-oxo-6-(pyridine-3-carbonylamino)hexan-2-yl]carbamate
CID 158154704
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid
CID 123350305
tert-butyl N-[N'-[6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-oxo-4-(pyridine-3-carbonylamino)hexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 155140365

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid?
The IUPAC name of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid (CID 54245097) is (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid.
What is the SMILES notation for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid?
The canonical SMILES for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid is CC(C)(C)OC(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)S.
What is the InChIKey of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid?
The InChIKey is QSSCAYSMUUMZJO-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,3)20-11(17)7-10(13(19)21)16-12(18)9-5-4-6-15-8-9/h4-6,8,10H,7H2,1-3H3,(H,16,18)(H,19,21)/t10-/m1/s1.
What are the key properties of (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid?
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid has a molecular weight of 310.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid is sourced from PubChem (CID 54245097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).