(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide

C9H17NO7 — CID 127037129

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide
SMILESO=C(NCCCO)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c11-3-1-2-10-8(15)6-5(13)7(14)9(16,4-12)17-6/h5-7,11-14,16H,1-4H2,(H,10,15)/t5-,6+,7+,9-/m1/s1
InChIKeyTUPAMRAKLLGOJP-UTSKPXGSSA-N
MW251.23 g/mol
LogP-3.71
Rot. Bonds5

About (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide

(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide (PubChem CID 127037129) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide
PubChem CID127037129
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide
SMILESO=C(NCCCO)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C9H17NO7/c11-3-1-2-10-8(15)6-5(13)7(14)9(16,4-12)17-6/h5-7,11-14,16H,1-4H2,(H,10,15)/t5-,6+,7+,9-/m1/s1
InChIKeyTUPAMRAKLLGOJP-UTSKPXGSSA-N
XLogP-3.71
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.23
LogP ≤ 5-3.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide with MolForge

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Related Compounds

N-(2-Hydroxyethyl)hexonamide
CID 226311
N-Gluconyl ethanolamine
CID 53778435
N-(3-Methoxypropyl)-D-gluconamide
CID 130850
(2S,3S,4S,5R)-3,4,5-trihydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-(hydroxymethyl)oxolane-2-carboxamide
CID 127036595
(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]oxolane-2-carboxamide
CID 127036951
[(2S,3R,4S,5S,6S)-2,3,5-triacetyloxy-6-(3-hydroxypropylcarbamoyl)oxan-4-yl] acetate
CID 127036956
(2S,3S,4S,5R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-5-(hydroxymethyl)oxolane-2-carboxamide
CID 127037128
(4S,5R)-5-[(1R,2S,3R)-1-acetamido-2,3,4-trihydroxybutyl]-2,4-dihydroxyoxolane-2-carboxylic acid
CID 10335476
(2S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335204
(2R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335507
5-(1-Acetylamino-2,3,4-trihydroxy-butyl)-2,4-dihydroxy-tetrahydro-furan-2-carboxylic acid
CID 44344232
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354543

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide (CID 127037129) is (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide is O=C(NCCCO)[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-(3-hydroxypropyl)oxolane-2-carboxamide?
The InChIKey is TUPAMRAKLLGOJP-UTSKPXGSSA-N. The full InChI is InChI=1S/C9H17NO7/c11-3-1-2-10-8(15)6-5(13)7(14)9(16,4-12)17-6/h5-7,11-14,16H,1-4H2,(H,10,15)/t5-,6+,7+,9-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide?
(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide has a molecular weight of 251.23 g/mol, XLogP of -3.71, 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-(3-hydroxypropyl)oxolane-2-carboxamide is sourced from PubChem (CID 127037129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).