(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid

C20H30N2O4 — CID 127048894

IUPAC(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid
SMILESCCCC[C@H](CCC(=O)O)NC(=O)CCCCC(=O)Nc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-2-3-9-17(14-15-20(25)26)22-19(24)13-8-7-12-18(23)21-16-10-5-4-6-11-16/h4-6,10-11,17H,2-3,7-9,12-15H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyCAHYHNACHHQHPG-QGZVFWFLSA-N
MW362.47 g/mol
LogP3.73
Rot. Bonds13

About (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid

(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid (PubChem CID 127048894) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid.

Molecular Properties

Compound Name(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid
PubChem CID127048894
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid
SMILESCCCC[C@H](CCC(=O)O)NC(=O)CCCCC(=O)Nc1ccccc1
InChIInChI=1S/C20H30N2O4/c1-2-3-9-17(14-15-20(25)26)22-19(24)13-8-7-12-18(23)21-16-10-5-4-6-11-16/h4-6,10-11,17H,2-3,7-9,12-15H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1
InChIKeyCAHYHNACHHQHPG-QGZVFWFLSA-N
XLogP3.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.73
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 (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid?
The IUPAC name of (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid (CID 127048894) is (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid.
What is the SMILES notation for (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid?
The canonical SMILES for (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid is CCCC[C@H](CCC(=O)O)NC(=O)CCCCC(=O)Nc1ccccc1.
What is the InChIKey of (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid?
The InChIKey is CAHYHNACHHQHPG-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-2-3-9-17(14-15-20(25)26)22-19(24)13-8-7-12-18(23)21-16-10-5-4-6-11-16/h4-6,10-11,17H,2-3,7-9,12-15H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid?
(4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid has a molecular weight of 362.47 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(6-anilino-6-oxohexanoyl)amino]octanoic acid is sourced from PubChem (CID 127048894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).