2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide

C26H52N2O6 — CID 54229537

IUPAC2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide
SMILESCCCCCCCCCCCCCCCC(C(=O)NCCO)C(C)COC(C(N)=O)C(O)CO
InChIInChI=1S/C26H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26(33)28-17-18-29)21(2)20-34-24(25(27)32)23(31)19-30/h21-24,29-31H,3-20H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyQIGLZQJMPYKCBN-UHFFFAOYSA-N
MW488.71 g/mol
LogP3.05
Rot. Bonds24

About 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide

2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide (PubChem CID 54229537) has the molecular formula C26H52N2O6 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide.

Molecular Properties

Compound Name2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide
PubChem CID54229537
Molecular FormulaC26H52N2O6
Molecular Weight488.71 g/mol
Exact Mass488.38
IUPAC Name2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide
SMILESCCCCCCCCCCCCCCCC(C(=O)NCCO)C(C)COC(C(N)=O)C(O)CO
InChIInChI=1S/C26H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26(33)28-17-18-29)21(2)20-34-24(25(27)32)23(31)19-30/h21-24,29-31H,3-20H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyQIGLZQJMPYKCBN-UHFFFAOYSA-N
XLogP3.05
TPSA142.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4-Trihydroxy-15-methylhexadecanoyl)glycine
CID 164519613
N-[(2S,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641027
N-[(2R,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641028
N-[(2S,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641029
N-[(2S,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641030
N-[(2R,3S,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641031
N-[(2R,3R,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641032
N-[(2S,3S,6R)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641033
N-[(2R,3R,6S)-6-[2-(cyclohexylmethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3-oxanyl]propanamide
CID 54641034
2-((2S)-6-amino-2-(3-hydroxy-14-methylpentadecanamido)hexanoyloxy)ethyl 2-hydroxy-13-methyltetradecanoate
CID 42607284
N-(2,3-Dihydroxypropyl)-3-hydroxy-2-tetradecyloctadecanamide
CID 22001109
2-hydroxy-3-(hydroxymethyl)-N-(3-hydroxypropyl)-3,4,4-trimethyldocosanamide
CID 23186431

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide?
The IUPAC name of 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide (CID 54229537) is 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide.
What is the SMILES notation for 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide?
The canonical SMILES for 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide is CCCCCCCCCCCCCCCC(C(=O)NCCO)C(C)COC(C(N)=O)C(O)CO.
What is the InChIKey of 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide?
The InChIKey is QIGLZQJMPYKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26(33)28-17-18-29)21(2)20-34-24(25(27)32)23(31)19-30/h21-24,29-31H,3-20H2,1-2H3,(H2,27,32)(H,28,33).
What are the key properties of 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide?
2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide has a molecular weight of 488.71 g/mol, XLogP of 3.05, 24 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-amino-3,4-dihydroxy-1-oxobutan-2-yl)oxypropan-2-yl]-N-(2-hydroxyethyl)heptadecanamide is sourced from PubChem (CID 54229537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).