(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate

C21H42N2O4 — CID 87347910

IUPAC(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCC=CC(O)C(N)COC(=O)[C@@H](N)CO
InChIInChI=1S/C21H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)19(23)17-27-21(26)18(22)16-24/h14-15,18-20,24-25H,2-13,16-17,22-23H2,1H3/t18-,19?,20?/m0/s1
InChIKeyZHGQWKDRZBRQPV-HDYDNRTBSA-N
MW386.58 g/mol
LogP2.79
Rot. Bonds18

About (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate

(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate (PubChem CID 87347910) has the molecular formula C21H42N2O4 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate
PubChem CID87347910
Molecular FormulaC21H42N2O4
Molecular Weight386.58 g/mol
Exact Mass386.31
IUPAC Name(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate
SMILESCCCCCCCCCCCCCC=CC(O)C(N)COC(=O)[C@@H](N)CO
InChIInChI=1S/C21H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)19(23)17-27-21(26)18(22)16-24/h14-15,18-20,24-25H,2-13,16-17,22-23H2,1H3/t18-,19?,20?/m0/s1
InChIKeyZHGQWKDRZBRQPV-HDYDNRTBSA-N
XLogP2.79
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
[(E,2S,3S)-2-amino-3-hydroxypentadec-4-enyl] dihydrogen phosphate
CID 10149938
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 6449795
(2S,3R,4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol
CID 42608343
[(2R)-3-[(2S)-2-amino-3-hydroxypropanoyl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 91333113
[(E,2R)-2-amino-3-hydroxyoctadec-4-enyl] tert-butyl hydrogen phosphate
CID 164775683

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate (CID 87347910) is (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate is CCCCCCCCCCCCCC=CC(O)C(N)COC(=O)[C@@H](N)CO.
What is the InChIKey of (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is ZHGQWKDRZBRQPV-HDYDNRTBSA-N. The full InChI is InChI=1S/C21H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)19(23)17-27-21(26)18(22)16-24/h14-15,18-20,24-25H,2-13,16-17,22-23H2,1H3/t18-,19?,20?/m0/s1.
What are the key properties of (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate?
(2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 386.58 g/mol, XLogP of 2.79, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-hydroxyoctadec-4-enyl) (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 87347910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).