[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

C20H23N3O7S — CID 55944046

IUPAC[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C20H23N3O7S/c1-4-29-20(26)22-16-6-5-7-17(12-16)30-19(25)13(2)23-31(27,28)18-10-8-15(9-11-18)21-14(3)24/h5-13,23H,4H2,1-3H3,(H,21,24)(H,22,26)/t13-/m0/s1
InChIKeyDJOKIWCRVHDGES-ZDUSSCGKSA-N
MW449.49 g/mol
LogP2.49
Rot. Bonds8

About [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate

[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 55944046) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID55944046
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCCOC(=O)Nc1cccc(OC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C20H23N3O7S/c1-4-29-20(26)22-16-6-5-7-17(12-16)30-19(25)13(2)23-31(27,28)18-10-8-15(9-11-18)21-14(3)24/h5-13,23H,4H2,1-3H3,(H,21,24)(H,22,26)/t13-/m0/s1
InChIKeyDJOKIWCRVHDGES-ZDUSSCGKSA-N
XLogP2.49
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 55341158
(2-ethoxyphenyl)methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842049
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[3-(2-pyrazol-1-ylethoxy)phenyl]propanamide
CID 55968780
methyl 2-[[4-(4-acetamidophenyl)phenyl]sulfonylamino]propanoate
CID 17441403
ethyl 4-[1-(3-acetamidophenyl)ethylsulfamoyl]benzoate
CID 55598192
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
2-(4-methylphenoxy)ethyl 2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 55323838
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842046
ethyl N-[3-[(2R)-1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
CID 30343450
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 24536242

Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 55944046) is [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is CCOC(=O)Nc1cccc(OC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is DJOKIWCRVHDGES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-4-29-20(26)22-16-6-5-7-17(12-16)30-19(25)13(2)23-31(27,28)18-10-8-15(9-11-18)21-14(3)24/h5-13,23H,4H2,1-3H3,(H,21,24)(H,22,26)/t13-/m0/s1.
What are the key properties of [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 449.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).