(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid

C22H28N2O7 — CID 41397620

IUPAC(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](NCCc2ccc(OC)c(OC)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C22H28N2O7/c1-28-15-6-7-16(19(12-15)30-3)24-21(25)13-17(22(26)27)23-10-9-14-5-8-18(29-2)20(11-14)31-4/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyGSXNUZHSRBOTRA-KRWDZBQOSA-N
MW432.47 g/mol
LogP2.34
Rot. Bonds12

About (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid

(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 41397620) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID41397620
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)C[C@H](NCCc2ccc(OC)c(OC)c2)C(=O)O)c(OC)c1
InChIInChI=1S/C22H28N2O7/c1-28-15-6-7-16(19(12-15)30-3)24-21(25)13-17(22(26)27)23-10-9-14-5-8-18(29-2)20(11-14)31-4/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1
InChIKeyGSXNUZHSRBOTRA-KRWDZBQOSA-N
XLogP2.34
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
N'-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 2274190
(2S)-4-(2,5-dimethoxyanilino)-2-[3-(dimethylamino)propylamino]-4-oxobutanoic acid
CID 7591987
2-[2-(4-methoxyphenyl)ethylamino]-4-(4-methyl-2-nitroanilino)-4-oxobutanoic acid
CID 18858585
2-[2-(4-methoxyphenyl)ethylamino]-4-oxo-4-(4-phenoxyanilino)butanoic acid
CID 4749709
N-(2,4-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663376
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 41397620) is (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is COc1ccc(NC(=O)C[C@H](NCCc2ccc(OC)c(OC)c2)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is GSXNUZHSRBOTRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-28-15-6-7-16(19(12-15)30-3)24-21(25)13-17(22(26)27)23-10-9-14-5-8-18(29-2)20(11-14)31-4/h5-8,11-12,17,23H,9-10,13H2,1-4H3,(H,24,25)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 432.47 g/mol, XLogP of 2.34, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 41397620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).