phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate

C17H18N2O4 — CID 164711213

IUPACphenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate
SMILESC[C@@H](O)[C@H](CNC(=O)c1cccnc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-12(20)15(17(22)23-14-7-3-2-4-8-14)11-19-16(21)13-6-5-9-18-10-13/h2-10,12,15,20H,11H2,1H3,(H,19,21)/t12-,15+/m1/s1
InChIKeyGAQUYJUMWYGEEN-DOMZBBRYSA-N
MW314.34 g/mol
LogP1.41
Rot. Bonds6

About phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate

phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate (PubChem CID 164711213) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate.

Molecular Properties

Compound Namephenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate
PubChem CID164711213
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namephenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate
SMILESC[C@@H](O)[C@H](CNC(=O)c1cccnc1)C(=O)Oc1ccccc1
InChIInChI=1S/C17H18N2O4/c1-12(20)15(17(22)23-14-7-3-2-4-8-14)11-19-16(21)13-6-5-9-18-10-13/h2-10,12,15,20H,11H2,1H3,(H,19,21)/t12-,15+/m1/s1
InChIKeyGAQUYJUMWYGEEN-DOMZBBRYSA-N
XLogP1.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 39237258
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
N-[(2R)-2-hydroxy-3-[(1S)-1-phenylethoxy]propyl]pyridine-3-carboxamide
CID 96538610
N-(propan-2-yloxymethyl)pyridine-3-carboxamide
CID 3794279
N-[3-(dimethylamino)-2-hydroxypropyl]pyridine-3-carboxamide
CID 110281404
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 47178927
N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]pyridine-3-carboxamide
CID 146220042
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]pyridine-3-carboxamide;dihydrochloride
CID 119526338
N-(1-phenoxypropan-2-yl)pyridine-3-carboxamide
CID 47311353

Frequently Asked Questions

What is the IUPAC name of phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate?
The IUPAC name of phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate (CID 164711213) is phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate.
What is the SMILES notation for phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate?
The canonical SMILES for phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate is C[C@@H](O)[C@H](CNC(=O)c1cccnc1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate?
The InChIKey is GAQUYJUMWYGEEN-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(20)15(17(22)23-14-7-3-2-4-8-14)11-19-16(21)13-6-5-9-18-10-13/h2-10,12,15,20H,11H2,1H3,(H,19,21)/t12-,15+/m1/s1.
What are the key properties of phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate?
phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate has a molecular weight of 314.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,3R)-3-hydroxy-2-[(pyridine-3-carbonylamino)methyl]butanoate is sourced from PubChem (CID 164711213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).