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

C22H27N3O6 — CID 41397604

IUPAC(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCN[C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)O)cc1OC
InChIInChI=1S/C22H27N3O6/c1-14(26)24-16-5-7-17(8-6-16)25-21(27)13-18(22(28)29)23-11-10-15-4-9-19(30-2)20(12-15)31-3/h4-9,12,18,23H,10-11,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyRCTZGUIVUNMNRX-SFHVURJKSA-N
MW429.47 g/mol
LogP2.28
Rot. Bonds11

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

(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 41397604) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID41397604
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCN[C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)O)cc1OC
InChIInChI=1S/C22H27N3O6/c1-14(26)24-16-5-7-17(8-6-16)25-21(27)13-18(22(28)29)23-11-10-15-4-9-19(30-2)20(12-15)31-3/h4-9,12,18,23H,10-11,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t18-/m0/s1
InChIKeyRCTZGUIVUNMNRX-SFHVURJKSA-N
XLogP2.28
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoic acid
CID 18858514
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 18858284
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
CID 112984074
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 41397604) is (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is COc1ccc(CCN[C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is RCTZGUIVUNMNRX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-14(26)24-16-5-7-17(8-6-16)25-21(27)13-18(22(28)29)23-11-10-15-4-9-19(30-2)20(12-15)31-3/h4-9,12,18,23H,10-11,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 429.47 g/mol, XLogP of 2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 41397604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).