(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

C15H23N3O4 — CID 7591100

IUPAC(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@@H](CC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H23N3O4/c1-16-8-3-9-17-13(15(20)21)10-14(19)18-11-4-6-12(22-2)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyGRRVNFCCUQDOPJ-ZDUSSCGKSA-N
MW309.37 g/mol
LogP0.68
Rot. Bonds10

About (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid

(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7591100) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
PubChem CID7591100
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
SMILESCNCCCN[C@@H](CC(=O)Nc1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C15H23N3O4/c1-16-8-3-9-17-13(15(20)21)10-14(19)18-11-4-6-12(22-2)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyGRRVNFCCUQDOPJ-ZDUSSCGKSA-N
XLogP0.68
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(3-chloro-4-methylanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591759
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
4-(4-ethoxyanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 3360115
4-(4-bromoanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 18581206
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
(2R)-4-(2-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7592265
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 2140619
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid (CID 7591100) is (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is CNCCCN[C@@H](CC(=O)Nc1ccc(OC)cc1)C(=O)O.
What is the InChIKey of (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is GRRVNFCCUQDOPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-16-8-3-9-17-13(15(20)21)10-14(19)18-11-4-6-12(22-2)7-5-11/h4-7,13,16-17H,3,8-10H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid?
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 309.37 g/mol, XLogP of 0.68, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).