2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid

C22H42N2O4 — CID 18338432

IUPAC2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid
SMILESCCCCCCCCNC(=O)C(CC(C)C(=O)NC(C)C)CC(CC)C(=O)O
InChIInChI=1S/C22H42N2O4/c1-6-8-9-10-11-12-13-23-21(26)19(15-18(7-2)22(27)28)14-17(5)20(25)24-16(3)4/h16-19H,6-15H2,1-5H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyMYAQVBUPWQTFDY-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.13
Rot. Bonds16

About 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid

2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid (PubChem CID 18338432) has the molecular formula C22H42N2O4 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid.

Molecular Properties

Compound Name2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid
PubChem CID18338432
Molecular FormulaC22H42N2O4
Molecular Weight398.59 g/mol
Exact Mass398.31
IUPAC Name2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid
SMILESCCCCCCCCNC(=O)C(CC(C)C(=O)NC(C)C)CC(CC)C(=O)O
InChIInChI=1S/C22H42N2O4/c1-6-8-9-10-11-12-13-23-21(26)19(15-18(7-2)22(27)28)14-17(5)20(25)24-16(3)4/h16-19H,6-15H2,1-5H3,(H,23,26)(H,24,25)(H,27,28)
InChIKeyMYAQVBUPWQTFDY-UHFFFAOYSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid?
The IUPAC name of 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid (CID 18338432) is 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid.
What is the SMILES notation for 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid?
The canonical SMILES for 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid is CCCCCCCCNC(=O)C(CC(C)C(=O)NC(C)C)CC(CC)C(=O)O.
What is the InChIKey of 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid?
The InChIKey is MYAQVBUPWQTFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4/c1-6-8-9-10-11-12-13-23-21(26)19(15-18(7-2)22(27)28)14-17(5)20(25)24-16(3)4/h16-19H,6-15H2,1-5H3,(H,23,26)(H,24,25)(H,27,28).
What are the key properties of 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid?
2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid has a molecular weight of 398.59 g/mol, XLogP of 4.13, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-4-(octylcarbamoyl)-7-oxo-7-(propan-2-ylamino)heptanoic acid is sourced from PubChem (CID 18338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).