(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid

C53H105NO4 — CID 175329642

IUPAC(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C53H105NO4/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-47-53(52(57)58,48-46-51(55)56)54(49-44-41-38-35-21-18-15-12-9-6-3)50-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h4-50H2,1-3H3,(H,55,56)(H,57,58)/t53-/m0/s1
InChIKeyZGRXZHGMQKGREA-DTSDQNDWSA-N
MW820.43 g/mol
LogP17.81
Rot. Bonds50

About (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid

(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid (PubChem CID 175329642) has the molecular formula C53H105NO4 and a molecular weight of 820.43 g/mol. Its IUPAC name is (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
PubChem CID175329642
Molecular FormulaC53H105NO4
Molecular Weight820.43 g/mol
Exact Mass819.80
IUPAC Name(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C53H105NO4/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-47-53(52(57)58,48-46-51(55)56)54(49-44-41-38-35-21-18-15-12-9-6-3)50-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h4-50H2,1-3H3,(H,55,56)(H,57,58)/t53-/m0/s1
InChIKeyZGRXZHGMQKGREA-DTSDQNDWSA-N
XLogP17.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.43
LogP ≤ 517.81
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

(2S)-2-(didodecylamino)-2-octylpentanedioic acid
CID 175737801
2-butyl-2-[dodecyl-[2-[dodecyl(2-hydroxyethyl)amino]ethyl]amino]heptanoic acid
CID 129286364
2-(dimethylamino)-2-octadecylicosanoic acid
CID 141120188
2,2-di(undecyl)pentanedioic acid
CID 88541236
tridecane-1,3,3-tricarboxylic acid
CID 154094669
2,2-di(docosyl)pentanedioic acid
CID 88540847
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
(2S)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
CID 87652611
(2R)-2-(2-carboxyethyl)-2-[dodecyl-[2-(trimethylazaniumyl)acetyl]amino]tetradecanoate
CID 87651475
4-[hydroxy(tetradecyl)amino]-4-oxobutanoic acid
CID 174789202
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid?
The IUPAC name of (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid (CID 175329642) is (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid.
What is the SMILES notation for (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid?
The canonical SMILES for (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCCCCCCCCCCCC)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid?
The InChIKey is ZGRXZHGMQKGREA-DTSDQNDWSA-N. The full InChI is InChI=1S/C53H105NO4/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-37-40-43-47-53(52(57)58,48-46-51(55)56)54(49-44-41-38-35-21-18-15-12-9-6-3)50-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h4-50H2,1-3H3,(H,55,56)(H,57,58)/t53-/m0/s1.
What are the key properties of (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid?
(2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid has a molecular weight of 820.43 g/mol, XLogP of 17.81, 50 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid is sourced from PubChem (CID 175329642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).