(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid

C51H99NO5 — CID 87142288

IUPAC(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@](CCCCCCCC)(C(=O)O)C(CCCCCCCC)CC(=O)O
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-21-23-25-26-27-28-29-30-32-35-39-43-48(53)52(45-41-37-33-31-24-22-18-14-10-6-2)51(50(56)57,44-40-36-20-16-12-8-4)47(46-49(54)55)42-38-34-19-15-11-7-3/h47H,5-46H2,1-4H3,(H,54,55)(H,56,57)/t47?,51-/m0/s1
InChIKeyRMZFUZAVRKCBBI-JLRHQQGZSA-N
MW806.35 g/mol
LogP16.41
Rot. Bonds46

About (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid

(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid (PubChem CID 87142288) has the molecular formula C51H99NO5 and a molecular weight of 806.35 g/mol. Its IUPAC name is (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid
PubChem CID87142288
Molecular FormulaC51H99NO5
Molecular Weight806.35 g/mol
Exact Mass805.75
IUPAC Name(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@](CCCCCCCC)(C(=O)O)C(CCCCCCCC)CC(=O)O
InChIInChI=1S/C51H99NO5/c1-5-9-13-17-21-23-25-26-27-28-29-30-32-35-39-43-48(53)52(45-41-37-33-31-24-22-18-14-10-6-2)51(50(56)57,44-40-36-20-16-12-8-4)47(46-49(54)55)42-38-34-19-15-11-7-3/h47H,5-46H2,1-4H3,(H,54,55)(H,56,57)/t47?,51-/m0/s1
InChIKeyRMZFUZAVRKCBBI-JLRHQQGZSA-N
XLogP16.41
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.35
LogP ≤ 516.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2-fluoro-3-octyl-2-undecyltetradecanoic acid
CID 175533993
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
(2S)-3-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-docosyl-2-[dodecanoyl(dodecyl)amino]pentanedioic acid
CID 87968155
2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
CID 88670626
18,21-dihydroxytriacontanoic acid
CID 169277047
3-hydroxyoctadecanoic acid
CID 158545826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid?
The IUPAC name of (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid (CID 87142288) is (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid.
What is the SMILES notation for (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid?
The canonical SMILES for (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@](CCCCCCCC)(C(=O)O)C(CCCCCCCC)CC(=O)O.
What is the InChIKey of (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid?
The InChIKey is RMZFUZAVRKCBBI-JLRHQQGZSA-N. The full InChI is InChI=1S/C51H99NO5/c1-5-9-13-17-21-23-25-26-27-28-29-30-32-35-39-43-48(53)52(45-41-37-33-31-24-22-18-14-10-6-2)51(50(56)57,44-40-36-20-16-12-8-4)47(46-49(54)55)42-38-34-19-15-11-7-3/h47H,5-46H2,1-4H3,(H,54,55)(H,56,57)/t47?,51-/m0/s1.
What are the key properties of (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid?
(2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid has a molecular weight of 806.35 g/mol, XLogP of 16.41, 46 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dodecyl(octadecanoyl)amino]-2,3-dioctylpentanedioic acid is sourced from PubChem (CID 87142288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).