(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid

C17H27N3O5 — CID 7591987

IUPAC(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)C[C@H](NCCCN(C)C)C(=O)O)c1
InChIInChI=1S/C17H27N3O5/c1-20(2)9-5-8-18-14(17(22)23)11-16(21)19-13-10-12(24-3)6-7-15(13)25-4/h6-7,10,14,18H,5,8-9,11H2,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyOWWFJUWDFZAMGM-AWEZNQCLSA-N
MW353.42 g/mol
LogP1.03
Rot. Bonds11

About (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid

(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid (PubChem CID 7591987) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
PubChem CID7591987
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(NC(=O)C[C@H](NCCCN(C)C)C(=O)O)c1
InChIInChI=1S/C17H27N3O5/c1-20(2)9-5-8-18-14(17(22)23)11-16(21)19-13-10-12(24-3)6-7-15(13)25-4/h6-7,10,14,18H,5,8-9,11H2,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1
InChIKeyOWWFJUWDFZAMGM-AWEZNQCLSA-N
XLogP1.03
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592007
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
N-(2,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994518
N'-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943905
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
(2R)-4-(3-chloro-2-methylanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7166310
2-(hexylamino)-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858519
N-(2,5-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663324
2-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 113160520
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid (CID 7591987) is (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid is COc1ccc(OC)c(NC(=O)C[C@H](NCCCN(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
The InChIKey is OWWFJUWDFZAMGM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-20(2)9-5-8-18-14(17(22)23)11-16(21)19-13-10-12(24-3)6-7-15(13)25-4/h6-7,10,14,18H,5,8-9,11H2,1-4H3,(H,19,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid?
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 7591987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).