(2S)-2-amino-3-octadecanoyloxypropanoic acid

C21H41NO4 — CID 140580797

IUPAC(2S)-2-amino-3-octadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-18-19(22)21(24)25/h19H,2-18,22H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyXONXXQAJBWUOOB-IBGZPJMESA-N
MW371.56 g/mol
LogP5.20
Rot. Bonds19

About (2S)-2-amino-3-octadecanoyloxypropanoic acid

(2S)-2-amino-3-octadecanoyloxypropanoic acid (PubChem CID 140580797) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is (2S)-2-amino-3-octadecanoyloxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-octadecanoyloxypropanoic acid
PubChem CID140580797
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name(2S)-2-amino-3-octadecanoyloxypropanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-18-19(22)21(24)25/h19H,2-18,22H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyXONXXQAJBWUOOB-IBGZPJMESA-N
XLogP5.20
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-octadecanoyloxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-diaminoethyl octadecanoate
CID 57048039
[3-heptanoyloxy-2-(heptanoyloxymethyl)propyl] heptanoate
CID 102240307
(2R)-2-amino-3-[2,3-di(dodecanoyloxy)propylsulfanyl]propanoic acid
CID 87170388
[(2S)-2-amino-2-carboxyethoxy]-[(2R)-2,3-di(octanoyloxy)propoxy]-dihydroxyphosphanium
CID 78225766
2-amino-3-decoxypropanoic acid
CID 134329186
CID 133108923
CID 133108923
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-octadecanoyloxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-octadecanoyloxypropanoic acid (CID 140580797) is (2S)-2-amino-3-octadecanoyloxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-octadecanoyloxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-octadecanoyloxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-octadecanoyloxypropanoic acid?
The InChIKey is XONXXQAJBWUOOB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-18-19(22)21(24)25/h19H,2-18,22H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-octadecanoyloxypropanoic acid?
(2S)-2-amino-3-octadecanoyloxypropanoic acid has a molecular weight of 371.56 g/mol, XLogP of 5.20, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-octadecanoyloxypropanoic acid is sourced from PubChem (CID 140580797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).