(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid

C18H20N2O4 — CID 24901630

IUPAC(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C18H20N2O4/c19-13(12-18(22)23)6-11-17(21)20-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,19H2,(H,20,21)(H,22,23)/t13-/m0/s1
InChIKeyYAELJSOADOXCDL-ZDUSSCGKSA-N
MW328.37 g/mol
LogP3.00
Rot. Bonds8

About (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid

(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid (PubChem CID 24901630) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
PubChem CID24901630
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C18H20N2O4/c19-13(12-18(22)23)6-11-17(21)20-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,19H2,(H,20,21)(H,22,23)/t13-/m0/s1
InChIKeyYAELJSOADOXCDL-ZDUSSCGKSA-N
XLogP3.00
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid?
The IUPAC name of (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid (CID 24901630) is (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid.
What is the SMILES notation for (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid?
The canonical SMILES for (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(=O)O.
What is the InChIKey of (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid?
The InChIKey is YAELJSOADOXCDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-13(12-18(22)23)6-11-17(21)20-14-7-9-16(10-8-14)24-15-4-2-1-3-5-15/h1-5,7-10,13H,6,11-12,19H2,(H,20,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid?
(3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid is sourced from PubChem (CID 24901630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).