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

C20H23ClN2O5 — CID 40744603

IUPAC(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCN[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H23ClN2O5/c1-27-17-8-3-13(11-18(17)28-2)9-10-22-16(20(25)26)12-19(24)23-15-6-4-14(21)5-7-15/h3-8,11,16,22H,9-10,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyJNSFSLAWUQROKC-INIZCTEOSA-N
MW406.87 g/mol
LogP2.97
Rot. Bonds10

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

(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 40744603) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID40744603
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CCN[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H23ClN2O5/c1-27-17-8-3-13(11-18(17)28-2)9-10-22-16(20(25)26)12-19(24)23-15-6-4-14(21)5-7-15/h3-8,11,16,22H,9-10,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyJNSFSLAWUQROKC-INIZCTEOSA-N
XLogP2.97
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
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
(2R)-2-(2-aminoethylamino)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7590969
4-(3-chloro-4-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 18858300
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
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19220838
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 40744603) is (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is COc1ccc(CCN[C@@H](CC(=O)Nc2ccc(Cl)cc2)C(=O)O)cc1OC.
What is the InChIKey of (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is JNSFSLAWUQROKC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-27-17-8-3-13(11-18(17)28-2)9-10-22-16(20(25)26)12-19(24)23-15-6-4-14(21)5-7-15/h3-8,11,16,22H,9-10,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid?
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 406.87 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 40744603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).