(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid

C20H32N2O5 — CID 7592007

IUPAC(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C20H32N2O5/c1-5-7-8-14(6-2)13-21-17(20(24)25)12-19(23)22-16-11-15(26-3)9-10-18(16)27-4/h9-11,14,17,21H,5-8,12-13H2,1-4H3,(H,22,23)(H,24,25)/t14-,17+/m0/s1
InChIKeyPASUKWCFNQRALG-WMLDXEAASA-N
MW380.49 g/mol
LogP3.29
Rot. Bonds13

About (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid

(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid (PubChem CID 7592007) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
PubChem CID7592007
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Name(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
SMILESCCCC[C@H](CC)CN[C@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C20H32N2O5/c1-5-7-8-14(6-2)13-21-17(20(24)25)12-19(23)22-16-11-15(26-3)9-10-18(16)27-4/h9-11,14,17,21H,5-8,12-13H2,1-4H3,(H,22,23)(H,24,25)/t14-,17+/m0/s1
InChIKeyPASUKWCFNQRALG-WMLDXEAASA-N
XLogP3.29
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
1-(2,5-dimethoxyphenyl)-3-(2-ethylhexyl)urea
CID 75864935
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7591987
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
(2R)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591787
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591781
(2S)-4-(5-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591783
(2R)-4-(3-chloro-2-methylanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7591707
(2S)-2-[[(2S)-2-ethylhexyl]amino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 7592033
2-[(2,5-dimethoxyphenyl)carbamoylamino]butanoic acid
CID 61181758
N-(2,5-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663324
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid (CID 7592007) is (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid is CCCC[C@H](CC)CN[C@H](CC(=O)Nc1cc(OC)ccc1OC)C(=O)O.
What is the InChIKey of (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
The InChIKey is PASUKWCFNQRALG-WMLDXEAASA-N. The full InChI is InChI=1S/C20H32N2O5/c1-5-7-8-14(6-2)13-21-17(20(24)25)12-19(23)22-16-11-15(26-3)9-10-18(16)27-4/h9-11,14,17,21H,5-8,12-13H2,1-4H3,(H,22,23)(H,24,25)/t14-,17+/m0/s1.
What are the key properties of (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid?
(2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid has a molecular weight of 380.49 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,5-dimethoxyanilino)-2-[[(2S)-2-ethylhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7592007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).