(2S)-2-(didodecylamino)-2-octylpentanedioic acid

C37H73NO4 — CID 175737801

IUPAC(2S)-2-(didodecylamino)-2-octylpentanedioic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C37H73NO4/c1-4-7-10-13-16-18-20-22-25-28-33-38(34-29-26-23-21-19-17-14-11-8-5-2)37(36(41)42,32-30-35(39)40)31-27-24-15-12-9-6-3/h4-34H2,1-3H3,(H,39,40)(H,41,42)/t37-/m0/s1
InChIKeyBZIXQYGEPAHPEH-QNGWXLTQSA-N
MW595.99 g/mol
LogP11.57
Rot. Bonds34

About (2S)-2-(didodecylamino)-2-octylpentanedioic acid

(2S)-2-(didodecylamino)-2-octylpentanedioic acid (PubChem CID 175737801) has the molecular formula C37H73NO4 and a molecular weight of 595.99 g/mol. Its IUPAC name is (2S)-2-(didodecylamino)-2-octylpentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(didodecylamino)-2-octylpentanedioic acid
PubChem CID175737801
Molecular FormulaC37H73NO4
Molecular Weight595.99 g/mol
Exact Mass595.55
IUPAC Name(2S)-2-(didodecylamino)-2-octylpentanedioic acid
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCC)(CCC(=O)O)C(=O)O
InChIInChI=1S/C37H73NO4/c1-4-7-10-13-16-18-20-22-25-28-33-38(34-29-26-23-21-19-17-14-11-8-5-2)37(36(41)42,32-30-35(39)40)31-27-24-15-12-9-6-3/h4-34H2,1-3H3,(H,39,40)(H,41,42)/t37-/m0/s1
InChIKeyBZIXQYGEPAHPEH-QNGWXLTQSA-N
XLogP11.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 511.57
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-[dodecyl(octadecyl)amino]-2-octadecylpentanedioic acid
CID 175329642
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-(didodecylamino)-2-octylpentanedioic acid?
The IUPAC name of (2S)-2-(didodecylamino)-2-octylpentanedioic acid (CID 175737801) is (2S)-2-(didodecylamino)-2-octylpentanedioic acid.
What is the SMILES notation for (2S)-2-(didodecylamino)-2-octylpentanedioic acid?
The canonical SMILES for (2S)-2-(didodecylamino)-2-octylpentanedioic acid is CCCCCCCCCCCCN(CCCCCCCCCCCC)[C@@](CCCCCCCC)(CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(didodecylamino)-2-octylpentanedioic acid?
The InChIKey is BZIXQYGEPAHPEH-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H73NO4/c1-4-7-10-13-16-18-20-22-25-28-33-38(34-29-26-23-21-19-17-14-11-8-5-2)37(36(41)42,32-30-35(39)40)31-27-24-15-12-9-6-3/h4-34H2,1-3H3,(H,39,40)(H,41,42)/t37-/m0/s1.
What are the key properties of (2S)-2-(didodecylamino)-2-octylpentanedioic acid?
(2S)-2-(didodecylamino)-2-octylpentanedioic acid has a molecular weight of 595.99 g/mol, XLogP of 11.57, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(didodecylamino)-2-octylpentanedioic acid is sourced from PubChem (CID 175737801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).