(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide

C21H41NO4 — CID 71502532

IUPAC(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CO1
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18(16-23)22-21(25)20-17-26-20/h18-20,23-24H,2-17H2,1H3,(H,22,25)/t18-,19+,20-/m0/s1
InChIKeyLVTIITLJQBLMQJ-ZCNNSNEGSA-N
MW371.56 g/mol
LogP3.70
Rot. Bonds18

About (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide

(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide (PubChem CID 71502532) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide
PubChem CID71502532
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CO1
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18(16-23)22-21(25)20-17-26-20/h18-20,23-24H,2-17H2,1H3,(H,22,25)/t18-,19+,20-/m0/s1
InChIKeyLVTIITLJQBLMQJ-ZCNNSNEGSA-N
XLogP3.70
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-dihydroxypentadecan-2-yl)acetamide
CID 54071291
N-[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]acetamide
CID 21309749
N-(1,3-dihydroxyoctacosan-2-yl)-2-hydroxytetracontanamide
CID 138193702
N-[(2S,3R)-1,3-dihydroxypentadecan-2-yl]nonadecanamide
CID 134748261
N-(1,3-dihydroxyheptadecan-2-yl)henicosanamide
CID 132994418
N-(1,3-dihydroxydocosan-2-yl)tridecanamide
CID 132994852
N-(1,3-dihydroxynonacosan-2-yl)hexadecanamide
CID 138272170
N-(1,3-dihydroxynonadecan-2-yl)triacontanamide
CID 138226713
N-[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]octadecanamide
CID 134766399
N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxyicosanamide
CID 138190449
N-(1,3-dihydroxytetradecan-2-yl)nonadecanamide
CID 132994093
N-(1,3-dihydroxyhexadecan-2-yl)hexadecanamide
CID 18006680

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide (CID 71502532) is (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CO1.
What is the InChIKey of (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide?
The InChIKey is LVTIITLJQBLMQJ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)18(16-23)22-21(25)20-17-26-20/h18-20,23-24H,2-17H2,1H3,(H,22,25)/t18-,19+,20-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide?
(2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide has a molecular weight of 371.56 g/mol, XLogP of 3.70, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]oxirane-2-carboxamide is sourced from PubChem (CID 71502532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).