4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid

C16H24N2O4 — CID 3237028

IUPAC4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-4-5-10-17-14(16(20)21)11-15(19)18-12-6-8-13(22-2)9-7-12/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJMFCWVIPJHMKO-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.26
Rot. Bonds10

About 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid

4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid (PubChem CID 3237028) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
PubChem CID3237028
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C16H24N2O4/c1-3-4-5-10-17-14(16(20)21)11-15(19)18-12-6-8-13(22-2)9-7-12/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQJMFCWVIPJHMKO-UHFFFAOYSA-N
XLogP2.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
2-(heptylamino)-N-(4-methoxyphenyl)acetamide
CID 54814691

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid (CID 3237028) is 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid is CCCCCNC(CC(=O)Nc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid?
The InChIKey is QJMFCWVIPJHMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-3-4-5-10-17-14(16(20)21)11-15(19)18-12-6-8-13(22-2)9-7-12/h6-9,14,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid?
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid is sourced from PubChem (CID 3237028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).