4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid

C20H24N2O4 — CID 66491367

IUPAC4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-2-12-21-18(20(24)25)13-19(23)22-16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,22,23)(H,24,25)
InChIKeyJBSYBYXQWTZBRO-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.05
Rot. Bonds10

About 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid

4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid (PubChem CID 66491367) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
PubChem CID66491367
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-2-12-21-18(20(24)25)13-19(23)22-16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,22,23)(H,24,25)
InChIKeyJBSYBYXQWTZBRO-UHFFFAOYSA-N
XLogP3.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
N-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]butanamide
CID 113000427
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
N-[4-[[2-(4-phenylmethoxyanilino)acetyl]amino]phenyl]butanamide
CID 54821938
N-(4-phenylmethoxyphenyl)-2-[4-(propylsulfamoyl)phenoxy]acetamide
CID 2210530
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid (CID 66491367) is 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid is CCCNC(CC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid?
The InChIKey is JBSYBYXQWTZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-2-12-21-18(20(24)25)13-19(23)22-16-8-10-17(11-9-16)26-14-15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid?
4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid has a molecular weight of 356.42 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-phenylmethoxyanilino)-2-(propylamino)butanoic acid is sourced from PubChem (CID 66491367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).