(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid

C21H45NO5 — CID 87593311

IUPAC(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H39NO2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-2(4)3(5)6/h17-18,20-21H,2-16,19H2,1H3;2,4H,1H3,(H,5,6)/t17-,18-;/m0./s1
InChIKeyDECYBOGOYHEFJJ-APTPAJQOSA-N
MW391.59 g/mol
LogP3.60
Rot. Bonds17

About (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid

(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid (PubChem CID 87593311) has the molecular formula C21H45NO5 and a molecular weight of 391.59 g/mol. Its IUPAC name is (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid
PubChem CID87593311
Molecular FormulaC21H45NO5
Molecular Weight391.59 g/mol
Exact Mass391.33
IUPAC Name(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO
InChIInChI=1S/C18H39NO2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-2(4)3(5)6/h17-18,20-21H,2-16,19H2,1H3;2,4H,1H3,(H,5,6)/t17-,18-;/m0./s1
InChIKeyDECYBOGOYHEFJJ-APTPAJQOSA-N
XLogP3.60
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S,3S)-2-amino-17-methyloctadecane-1,3-diol
CID 24740674
13-aminoheptacosan-12-ol
CID 118194809
(2S,3S)-3-hydroxy-2-methyloctadecanoic acid
CID 101438178
3-hydroxy-2-octyldodecanoic acid
CID 86181750
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
(4S,5S)-4-aminotridecan-5-ol
CID 10584805

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid?
The IUPAC name of (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid (CID 87593311) is (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid.
What is the SMILES notation for (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid?
The canonical SMILES for (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid is CC(O)C(=O)O.CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid?
The InChIKey is DECYBOGOYHEFJJ-APTPAJQOSA-N. The full InChI is InChI=1S/C18H39NO2.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;1-2(4)3(5)6/h17-18,20-21H,2-16,19H2,1H3;2,4H,1H3,(H,5,6)/t17-,18-;/m0./s1.
What are the key properties of (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid?
(2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid has a molecular weight of 391.59 g/mol, XLogP of 3.60, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-aminooctadecane-1,3-diol;2-hydroxypropanoic acid is sourced from PubChem (CID 87593311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).