[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate

C20H20Cl2N2O6 — CID 40856501

IUPAC[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
SMILESCCOc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C20H20Cl2N2O6/c1-3-29-17-8-12(4-5-16(17)26)15(25)6-7-18(27)30-11(2)20(28)24-19-14(22)9-13(21)10-23-19/h4-5,8-11,26H,3,6-7H2,1-2H3,(H,23,24,28)/t11-/m0/s1
InChIKeyDRUYVZHFGOZXAN-NSHDSACASA-N
MW455.29 g/mol
LogP4.03
Rot. Bonds9

About [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate (PubChem CID 40856501) has the molecular formula C20H20Cl2N2O6 and a molecular weight of 455.29 g/mol. Its IUPAC name is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
PubChem CID40856501
Molecular FormulaC20H20Cl2N2O6
Molecular Weight455.29 g/mol
Exact Mass454.07
IUPAC Name[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
SMILESCCOc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C20H20Cl2N2O6/c1-3-29-17-8-12(4-5-16(17)26)15(25)6-7-18(27)30-11(2)20(28)24-19-14(22)9-13(21)10-23-19/h4-5,8-11,26H,3,6-7H2,1-2H3,(H,23,24,28)/t11-/m0/s1
InChIKeyDRUYVZHFGOZXAN-NSHDSACASA-N
XLogP4.03
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.29
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 42923481
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265912
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968846
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814475
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8527932
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773229
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 41152286

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate (CID 40856501) is [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate is CCOc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1O.
What is the InChIKey of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
The InChIKey is DRUYVZHFGOZXAN-NSHDSACASA-N. The full InChI is InChI=1S/C20H20Cl2N2O6/c1-3-29-17-8-12(4-5-16(17)26)15(25)6-7-18(27)30-11(2)20(28)24-19-14(22)9-13(21)10-23-19/h4-5,8-11,26H,3,6-7H2,1-2H3,(H,23,24,28)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate?
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate has a molecular weight of 455.29 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 40856501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).