N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide

C20H41NO4 — CID 171461966

IUPACN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)C(O)[C@H](CO)NC(C)=O
InChIInChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20?/m0/s1
InChIKeySZUJJDLBXJCDNT-ABZYKWASSA-N
MW359.55 g/mol
LogP3.30
Rot. Bonds17

About N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide

N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide (PubChem CID 171461966) has the molecular formula C20H41NO4 and a molecular weight of 359.55 g/mol. Its IUPAC name is N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
PubChem CID171461966
Molecular FormulaC20H41NO4
Molecular Weight359.55 g/mol
Exact Mass359.30
IUPAC NameN-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
SMILESCCCCCCCCCCCCCC[C@@H](O)C(O)[C@H](CO)NC(C)=O
InChIInChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20?/m0/s1
InChIKeySZUJJDLBXJCDNT-ABZYKWASSA-N
XLogP3.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]docosanamide
CID 171119530
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)hexatriacontanamide
CID 138232449
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)nonacosanamide
CID 138238063
2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
N-(1,3,4-trihydroxytriacontan-2-yl)pentacosanamide
CID 138234481
N-(1,3,4-trihydroxypentadecan-2-yl)henicosanamide
CID 138278154
N-(1,3,4-trihydroxytricosan-2-yl)henicosanamide
CID 138160564
N-(1,3,4-trihydroxytetracosan-2-yl)triacontanamide
CID 138140757
N-(1,3,4-trihydroxypentacosan-2-yl)tetracosanamide
CID 138192562
N-(1,3,4-trihydroxyhexadecan-2-yl)tritriacontanamide
CID 138120937

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide?
The IUPAC name of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide (CID 171461966) is N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide?
The canonical SMILES for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCC[C@@H](O)C(O)[C@H](CO)NC(C)=O.
What is the InChIKey of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide?
The InChIKey is SZUJJDLBXJCDNT-ABZYKWASSA-N. The full InChI is InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20?/m0/s1.
What are the key properties of N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide?
N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide has a molecular weight of 359.55 g/mol, XLogP of 3.30, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 171461966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).