4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid

C30H57NO6 — CID 178080893

IUPAC4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
SMILESCCCCCCC(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCC(=O)O
InChIInChI=1S/C30H57NO6/c1-3-5-7-13-21-29(34)36-26-17-11-9-15-23-31(25-19-20-28(32)33)24-16-10-12-18-27-37-30(35)22-14-8-6-4-2/h3-27H2,1-2H3,(H,32,33)
InChIKeyJVOQYBOTSFESHK-UHFFFAOYSA-N
MW527.79 g/mol
LogP7.30
Rot. Bonds28

About 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid

4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid (PubChem CID 178080893) has the molecular formula C30H57NO6 and a molecular weight of 527.79 g/mol. Its IUPAC name is 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
PubChem CID178080893
Molecular FormulaC30H57NO6
Molecular Weight527.79 g/mol
Exact Mass527.42
IUPAC Name4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
SMILESCCCCCCC(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCC(=O)O
InChIInChI=1S/C30H57NO6/c1-3-5-7-13-21-29(34)36-26-17-11-9-15-23-31(25-19-20-28(32)33)24-16-10-12-18-27-37-30(35)22-14-8-6-4-2/h3-27H2,1-2H3,(H,32,33)
InChIKeyJVOQYBOTSFESHK-UHFFFAOYSA-N
XLogP7.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.79
LogP ≤ 57.30
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

6-[(4-decoxy-4-oxobutyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430422
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
6-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoic acid
CID 175430453
8-[3-aminopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151483437
8-[(6-decoxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoic acid
CID 175221133
8-[[4-(methylamino)-4-oxobutyl]-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 172782107
8-[methyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 135329649
12-nonoxy-12-oxododecanoic acid
CID 156769757
20-dodecanoyloxyicosanoic acid
CID 166098108
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472

Frequently Asked Questions

What is the IUPAC name of 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid?
The IUPAC name of 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid (CID 178080893) is 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid is CCCCCCC(=O)OCCCCCCN(CCCCCCOC(=O)CCCCCC)CCCC(=O)O.
What is the InChIKey of 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid?
The InChIKey is JVOQYBOTSFESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO6/c1-3-5-7-13-21-29(34)36-26-17-11-9-15-23-31(25-19-20-28(32)33)24-16-10-12-18-27-37-30(35)22-14-8-6-4-2/h3-27H2,1-2H3,(H,32,33).
What are the key properties of 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid?
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid has a molecular weight of 527.79 g/mol, XLogP of 7.30, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid is sourced from PubChem (CID 178080893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).