N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide

C20H38N2O7 — CID 132550715

IUPACN-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
InChIInChI=1S/C20H38N2O7/c1-2-3-4-5-6-7-8-9-10-11-16(24)22-14(19(21)27)12-28-20-18(26)17(25)15(23)13-29-20/h14-15,17-18,20,23,25-26H,2-13H2,1H3,(H2,21,27)(H,22,24)/t14-,15+,17-,18+,20+/m0/s1
InChIKeyYHEPDXCAHLNBAP-XCHKZZJKSA-N
MW418.53 g/mol
LogP0.33
Rot. Bonds15

About N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide

N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide (PubChem CID 132550715) has the molecular formula C20H38N2O7 and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
PubChem CID132550715
Molecular FormulaC20H38N2O7
Molecular Weight418.53 g/mol
Exact Mass418.27
IUPAC NameN-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(N)=O
InChIInChI=1S/C20H38N2O7/c1-2-3-4-5-6-7-8-9-10-11-16(24)22-14(19(21)27)12-28-20-18(26)17(25)15(23)13-29-20/h14-15,17-18,20,23,25-26H,2-13H2,1H3,(H2,21,27)(H,22,24)/t14-,15+,17-,18+,20+/m0/s1
InChIKeyYHEPDXCAHLNBAP-XCHKZZJKSA-N
XLogP0.33
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 10009363
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
CID 56987670
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 101410146
(2R,3R,4S,5R)-2-(2-dodecylhexadecoxy)oxane-3,4,5-triol
CID 171369914
(2R,4R,5R)-2-(2-decyltetradecoxy)oxane-3,4,5-triol
CID 172641905
tetradecyl (2S)-2-(hexadecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 139634077
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 90664187
N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]hexadecanamide
CID 101334752
N-[(2S)-1-(hexylamino)-1-oxo-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]octadecanamide
CID 10461492
4-amino-3-(hexadecanoylamino)-4-oxobutanoic acid
CID 91591572
(2S)-2-(decanoylamino)butanediamide
CID 54547398

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide (CID 132550715) is N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide?
The InChIKey is YHEPDXCAHLNBAP-XCHKZZJKSA-N. The full InChI is InChI=1S/C20H38N2O7/c1-2-3-4-5-6-7-8-9-10-11-16(24)22-14(19(21)27)12-28-20-18(26)17(25)15(23)13-29-20/h14-15,17-18,20,23,25-26H,2-13H2,1H3,(H2,21,27)(H,22,24)/t14-,15+,17-,18+,20+/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide?
N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide has a molecular weight of 418.53 g/mol, XLogP of 0.33, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide is sourced from PubChem (CID 132550715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).