methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

C24H28N2O6 — CID 6670196

IUPACmethyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)Nc3ccccc3N)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C24H28N2O6/c1-30-24(29)17-10-8-16(9-11-17)18-14-21(32-22(15-18)31-13-5-4-12-27)23(28)26-20-7-3-2-6-19(20)25/h2-3,6-11,14,18,22,27H,4-5,12-13,15,25H2,1H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyTWLTXEBXMSXUET-GCJKJVERSA-N
MW440.50 g/mol
LogP3.20
Rot. Bonds9

About methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6670196) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID6670196
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(C(=O)Nc3ccccc3N)O[C@H](OCCCCO)C2)cc1
InChIInChI=1S/C24H28N2O6/c1-30-24(29)17-10-8-16(9-11-17)18-14-21(32-22(15-18)31-13-5-4-12-27)23(28)26-20-7-3-2-6-19(20)25/h2-3,6-11,14,18,22,27H,4-5,12-13,15,25H2,1H3,(H,26,28)/t18-,22+/m1/s1
InChIKeyTWLTXEBXMSXUET-GCJKJVERSA-N
XLogP3.20
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6670196) is methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(C(=O)Nc3ccccc3N)O[C@H](OCCCCO)C2)cc1.
What is the InChIKey of methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is TWLTXEBXMSXUET-GCJKJVERSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-30-24(29)17-10-8-16(9-11-17)18-14-21(32-22(15-18)31-13-5-4-12-27)23(28)26-20-7-3-2-6-19(20)25/h2-3,6-11,14,18,22,27H,4-5,12-13,15,25H2,1H3,(H,26,28)/t18-,22+/m1/s1.
What are the key properties of methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 440.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,4S)-6-[(2-aminophenyl)carbamoyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6670196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).