5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid

C39H75NO6 — CID 163227526

IUPAC5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO6/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-45-38(43)30-33-40(32-26-25-29-37(41)42)34-31-39(44)46-36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42)
InChIKeyDYSSTXFIVRMNLM-UHFFFAOYSA-N
MW654.03 g/mol
LogP10.81
Rot. Bonds37

About 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid

5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid (PubChem CID 163227526) has the molecular formula C39H75NO6 and a molecular weight of 654.03 g/mol. Its IUPAC name is 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
PubChem CID163227526
Molecular FormulaC39H75NO6
Molecular Weight654.03 g/mol
Exact Mass653.56
IUPAC Name5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
SMILESCCCCCCCCCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO6/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-45-38(43)30-33-40(32-26-25-29-37(41)42)34-31-39(44)46-36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42)
InChIKeyDYSSTXFIVRMNLM-UHFFFAOYSA-N
XLogP10.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.03
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
12-nonoxy-12-oxododecanoic acid
CID 156769757
20-dodecanoyloxyicosanoic acid
CID 166098108
28-octadecoxy-28-oxooctacosanoic acid
CID 139682748
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684

Frequently Asked Questions

What is the IUPAC name of 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid?
The IUPAC name of 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid (CID 163227526) is 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid.
What is the SMILES notation for 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid?
The canonical SMILES for 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid is CCCCCCCCCCCCCCOC(=O)CCN(CCCCC(=O)O)CCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid?
The InChIKey is DYSSTXFIVRMNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO6/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-45-38(43)30-33-40(32-26-25-29-37(41)42)34-31-39(44)46-36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3,(H,41,42).
What are the key properties of 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid?
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid has a molecular weight of 654.03 g/mol, XLogP of 10.81, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid is sourced from PubChem (CID 163227526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).