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

C15H21NO7 — CID 127037008

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-7-10(6-9-4-2-1-3-5-9)16-14(21)12-11(19)13(20)15(22,8-18)23-12/h1-5,10-13,17-20,22H,6-8H2,(H,16,21)/t10-,11+,12-,13-,15+/m0/s1
InChIKeyBMCXUXCMHFJNHK-WHRXGGIHSA-N
MW327.33 g/mol
LogP-2.49
Rot. Bonds6

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide (PubChem CID 127037008) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide
PubChem CID127037008
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H21NO7/c17-7-10(6-9-4-2-1-3-5-9)16-14(21)12-11(19)13(20)15(22,8-18)23-12/h1-5,10-13,17-20,22H,6-8H2,(H,16,21)/t10-,11+,12-,13-,15+/m0/s1
InChIKeyBMCXUXCMHFJNHK-WHRXGGIHSA-N
XLogP-2.49
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.33
LogP ≤ 5-2.49
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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide (CID 127037008) is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)[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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide?
The InChIKey is BMCXUXCMHFJNHK-WHRXGGIHSA-N. The full InChI is InChI=1S/C15H21NO7/c17-7-10(6-9-4-2-1-3-5-9)16-14(21)12-11(19)13(20)15(22,8-18)23-12/h1-5,10-13,17-20,22H,6-8H2,(H,16,21)/t10-,11+,12-,13-,15+/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide?
(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide has a molecular weight of 327.33 g/mol, XLogP of -2.49, 6 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 127037008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).