4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid

C37H73NO4 — CID 175117111

IUPAC4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(CCC(=O)O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C37H73NO4/c1-4-7-10-13-16-18-19-21-24-27-32-38-35(30-31-36(39)40)37(41)42-33-34(28-25-22-15-12-9-6-3)29-26-23-20-17-14-11-8-5-2/h34-35,38H,4-33H2,1-3H3,(H,39,40)
InChIKeyZPNHOPOLUSSIGR-UHFFFAOYSA-N
MW595.99 g/mol
LogP11.17
Rot. Bonds34

About 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid

4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid (PubChem CID 175117111) has the molecular formula C37H73NO4 and a molecular weight of 595.99 g/mol. Its IUPAC name is 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
PubChem CID175117111
Molecular FormulaC37H73NO4
Molecular Weight595.99 g/mol
Exact Mass595.55
IUPAC Name4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCNC(CCC(=O)O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C37H73NO4/c1-4-7-10-13-16-18-19-21-24-27-32-38-35(30-31-36(39)40)37(41)42-33-34(28-25-22-15-12-9-6-3)29-26-23-20-17-14-11-8-5-2/h34-35,38H,4-33H2,1-3H3,(H,39,40)
InChIKeyZPNHOPOLUSSIGR-UHFFFAOYSA-N
XLogP11.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.99
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic 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

5-aminooxy-5-oxo-4-(pentylamino)pentanoic acid
CID 174834752
(4S)-5-octadecanoyloxy-5-oxo-4-(pentylamino)pentanoic acid
CID 87316938
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
4-(butylamino)-5-methoxy-5-oxopentanoic acid
CID 174549322
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
4-(2-hexyldecoxy)-4-oxobutanoic acid
CID 18612386
hexadecanoic acid;2-hexyldecyl dodecanoate
CID 159959030
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
8-(2-hexyloctoxy)-8-oxooctanoic acid
CID 177325930
4-(decylamino)dodecanoic acid
CID 19918566

Frequently Asked Questions

What is the IUPAC name of 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid?
The IUPAC name of 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid (CID 175117111) is 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid.
What is the SMILES notation for 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid?
The canonical SMILES for 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid is CCCCCCCCCCCCNC(CCC(=O)O)C(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid?
The InChIKey is ZPNHOPOLUSSIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H73NO4/c1-4-7-10-13-16-18-19-21-24-27-32-38-35(30-31-36(39)40)37(41)42-33-34(28-25-22-15-12-9-6-3)29-26-23-20-17-14-11-8-5-2/h34-35,38H,4-33H2,1-3H3,(H,39,40).
What are the key properties of 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid?
4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid has a molecular weight of 595.99 g/mol, XLogP of 11.17, 34 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylamino)-5-(2-octyldodecoxy)-5-oxopentanoic acid is sourced from PubChem (CID 175117111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).