(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide

C14H19NO7 — CID 127036172

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO7/c16-6-9(8-4-2-1-3-5-8)15-13(20)11-10(18)12(19)14(21,7-17)22-11/h1-5,9-12,16-19,21H,6-7H2,(H,15,20)/t9-,10-,11+,12+,14-/m1/s1
InChIKeyIYMUMDCYXWICIG-VXUPGSCNSA-N
MW313.31 g/mol
LogP-2.36
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide

(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide (PubChem CID 127036172) has the molecular formula C14H19NO7 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide
PubChem CID127036172
Molecular FormulaC14H19NO7
Molecular Weight313.31 g/mol
Exact Mass313.12
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H19NO7/c16-6-9(8-4-2-1-3-5-8)15-13(20)11-10(18)12(19)14(21,7-17)22-11/h1-5,9-12,16-19,21H,6-7H2,(H,15,20)/t9-,10-,11+,12+,14-/m1/s1
InChIKeyIYMUMDCYXWICIG-VXUPGSCNSA-N
XLogP-2.36
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.31
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide (CID 127036172) is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide is O=C(N[C@H](CO)c1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide?
The InChIKey is IYMUMDCYXWICIG-VXUPGSCNSA-N. The full InChI is InChI=1S/C14H19NO7/c16-6-9(8-4-2-1-3-5-8)15-13(20)11-10(18)12(19)14(21,7-17)22-11/h1-5,9-12,16-19,21H,6-7H2,(H,15,20)/t9-,10-,11+,12+,14-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide?
(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide has a molecular weight of 313.31 g/mol, XLogP of -2.36, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(1S)-2-hydroxy-1-phenylethyl]oxolane-2-carboxamide is sourced from PubChem (CID 127036172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).