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

C12H23NO7 — CID 127036595

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO7/c1-11(2,3)6(4-14)13-10(18)8-7(16)9(17)12(19,5-15)20-8/h6-9,14-17,19H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+,12-/m1/s1
InChIKeyMUFOQXAPKIIEAC-DXJNRASMSA-N
MW293.32 g/mol
LogP-2.69
Rot. Bonds4

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

(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide (PubChem CID 127036595) has the molecular formula C12H23NO7 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide
PubChem CID127036595
Molecular FormulaC12H23NO7
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H23NO7/c1-11(2,3)6(4-14)13-10(18)8-7(16)9(17)12(19,5-15)20-8/h6-9,14-17,19H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+,12-/m1/s1
InChIKeyMUFOQXAPKIIEAC-DXJNRASMSA-N
XLogP-2.69
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.69
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-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide (CID 127036595) is (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide is CC(C)(C)[C@@H](CO)NC(=O)[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-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide?
The InChIKey is MUFOQXAPKIIEAC-DXJNRASMSA-N. The full InChI is InChI=1S/C12H23NO7/c1-11(2,3)6(4-14)13-10(18)8-7(16)9(17)12(19,5-15)20-8/h6-9,14-17,19H,4-5H2,1-3H3,(H,13,18)/t6-,7-,8+,9+,12-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide?
(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide has a molecular weight of 293.32 g/mol, XLogP of -2.69, 4 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-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide is sourced from PubChem (CID 127036595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).