(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide

C10H19NO5 — CID 44538844

IUPAC(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9+/m1/s1
InChIKeyIIBBZMPWPDMQBA-HXFLIBJXSA-N
MW233.26 g/mol
LogP-1.62
Rot. Bonds5

About (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide

(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide (PubChem CID 44538844) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
PubChem CID44538844
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H19NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9+/m1/s1
InChIKeyIIBBZMPWPDMQBA-HXFLIBJXSA-N
XLogP-1.62
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,6R)-6-(aminomethyl)-N-butyl-3,4,5-trihydroxyoxane-2-carboxamide
CID 71120958
(3S,6R)-N-butyl-3,4,5-trihydroxy-6-[(2-methylpropanoylamino)methyl]oxane-2-carboxamide
CID 71120964
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
CID 101008720
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54458380
(2S,3S,4S,5R)-N-ethyl-3,4-dihydroxy-5-(hydroxymethyl)-N-methyloxolane-2-carboxamide
CID 44538638
(2R,3R,4S,5S,6R)-N-heptyl-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxane-2-carboxamide
CID 67856227
N-[2-(butylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167176103
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide (CID 44538844) is (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide is CCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide?
The InChIKey is IIBBZMPWPDMQBA-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H19NO5/c1-2-3-4-11-10(15)9-8(14)7(13)6(5-12)16-9/h6-9,12-14H,2-5H2,1H3,(H,11,15)/t6-,7-,8+,9+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide?
(2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide has a molecular weight of 233.26 g/mol, XLogP of -1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-N-butyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxamide is sourced from PubChem (CID 44538844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).