7-[acetyl(1-phenylnonyl)amino]heptanoic acid

C24H39NO3 — CID 71399862

IUPAC7-[acetyl(1-phenylnonyl)amino]heptanoic acid
SMILESCCCCCCCCC(c1ccccc1)N(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-13-18-23(22-16-11-10-12-17-22)25(21(2)26)20-15-9-8-14-19-24(27)28/h10-12,16-17,23H,3-9,13-15,18-20H2,1-2H3,(H,27,28)
InChIKeyMSOAFMARRAYTGR-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.36
Rot. Bonds16

About 7-[acetyl(1-phenylnonyl)amino]heptanoic acid

7-[acetyl(1-phenylnonyl)amino]heptanoic acid (PubChem CID 71399862) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 7-[acetyl(1-phenylnonyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[acetyl(1-phenylnonyl)amino]heptanoic acid
PubChem CID71399862
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name7-[acetyl(1-phenylnonyl)amino]heptanoic acid
SMILESCCCCCCCCC(c1ccccc1)N(CCCCCCC(=O)O)C(C)=O
InChIInChI=1S/C24H39NO3/c1-3-4-5-6-7-13-18-23(22-16-11-10-12-17-22)25(21(2)26)20-15-9-8-14-19-24(27)28/h10-12,16-17,23H,3-9,13-15,18-20H2,1-2H3,(H,27,28)
InChIKeyMSOAFMARRAYTGR-UHFFFAOYSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[acetyl(1-phenylnonyl)amino]heptanoic acid?
The IUPAC name of 7-[acetyl(1-phenylnonyl)amino]heptanoic acid (CID 71399862) is 7-[acetyl(1-phenylnonyl)amino]heptanoic acid.
What is the SMILES notation for 7-[acetyl(1-phenylnonyl)amino]heptanoic acid?
The canonical SMILES for 7-[acetyl(1-phenylnonyl)amino]heptanoic acid is CCCCCCCCC(c1ccccc1)N(CCCCCCC(=O)O)C(C)=O.
What is the InChIKey of 7-[acetyl(1-phenylnonyl)amino]heptanoic acid?
The InChIKey is MSOAFMARRAYTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-3-4-5-6-7-13-18-23(22-16-11-10-12-17-22)25(21(2)26)20-15-9-8-14-19-24(27)28/h10-12,16-17,23H,3-9,13-15,18-20H2,1-2H3,(H,27,28).
What are the key properties of 7-[acetyl(1-phenylnonyl)amino]heptanoic acid?
7-[acetyl(1-phenylnonyl)amino]heptanoic acid has a molecular weight of 389.58 g/mol, XLogP of 6.36, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[acetyl(1-phenylnonyl)amino]heptanoic acid is sourced from PubChem (CID 71399862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).