(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid

C41H78N2O7 — CID 54384255

IUPAC(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C41H78N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(34-38(46)42-33-32-37(45)43-40(35(3)44)41(48)49)50-39(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36,40,44H,4-34H2,1-3H3,(H,42,46)(H,43,45)(H,48,49)/t35-,36?,40+/m1/s1
InChIKeyVCCVUKHCNYWIFF-MVLQIFIGSA-N
MW711.08 g/mol
LogP9.71
Rot. Bonds37

About (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 54384255) has the molecular formula C41H78N2O7 and a molecular weight of 711.08 g/mol. Its IUPAC name is (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
PubChem CID54384255
Molecular FormulaC41H78N2O7
Molecular Weight711.08 g/mol
Exact Mass710.58
IUPAC Name(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C41H78N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(34-38(46)42-33-32-37(45)43-40(35(3)44)41(48)49)50-39(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36,40,44H,4-34H2,1-3H3,(H,42,46)(H,43,45)(H,48,49)/t35-,36?,40+/m1/s1
InChIKeyVCCVUKHCNYWIFF-MVLQIFIGSA-N
XLogP9.71
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.08
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic 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

(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
CID 88723938
[1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053169
[1-(6-hydroxyhexylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 22053242
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
[(3R)-1-(4-hydroxybutan-2-ylamino)-1-oxotetradecan-3-yl] tetradecanoate;[(3R)-1-(4-hydroxybutylamino)-1-oxotetradecan-3-yl] tetradecanoate
CID 158953155
3-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-pentadecanoyloxydodecanoic acid
CID 171117414
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
6-amino-2-(3-tetradecanoyloxyhexadecanoylamino)hexanoic acid
CID 137374127

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid (CID 54384255) is (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is VCCVUKHCNYWIFF-MVLQIFIGSA-N. The full InChI is InChI=1S/C41H78N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(34-38(46)42-33-32-37(45)43-40(35(3)44)41(48)49)50-39(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h35-36,40,44H,4-34H2,1-3H3,(H,42,46)(H,43,45)(H,48,49)/t35-,36?,40+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 711.08 g/mol, XLogP of 9.71, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 54384255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).