[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate

C20H23NO9S — CID 146336210

IUPAC[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
SMILESCOS(=O)(=O)CCC(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(O)O)cc1
InChIInChI=1S/C20H23NO9S/c1-28-31(26,27)12-11-17(22)30-16-9-7-15(8-10-16)18(19(23)24)21-20(25)29-13-14-5-3-2-4-6-14/h2-10,18-19,23-24H,11-13H2,1H3,(H,21,25)
InChIKeyBCAKSMZTUQQQFN-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.24
Rot. Bonds10

About [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate

[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate (PubChem CID 146336210) has the molecular formula C20H23NO9S and a molecular weight of 453.47 g/mol. Its IUPAC name is [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate.

Molecular Properties

Compound Name[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
PubChem CID146336210
Molecular FormulaC20H23NO9S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC Name[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
SMILESCOS(=O)(=O)CCC(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(O)O)cc1
InChIInChI=1S/C20H23NO9S/c1-28-31(26,27)12-11-17(22)30-16-9-7-15(8-10-16)18(19(23)24)21-20(25)29-13-14-5-3-2-4-6-14/h2-10,18-19,23-24H,11-13H2,1H3,(H,21,25)
InChIKeyBCAKSMZTUQQQFN-UHFFFAOYSA-N
XLogP1.24
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid
CID 146336198
ethyl 3-(3-methoxysulfonylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 146335870
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
methyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 15837581
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate?
The IUPAC name of [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate (CID 146336210) is [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate.
What is the SMILES notation for [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate?
The canonical SMILES for [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate is COS(=O)(=O)CCC(=O)Oc1ccc(C(NC(=O)OCc2ccccc2)C(O)O)cc1.
What is the InChIKey of [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate?
The InChIKey is BCAKSMZTUQQQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9S/c1-28-31(26,27)12-11-17(22)30-16-9-7-15(8-10-16)18(19(23)24)21-20(25)29-13-14-5-3-2-4-6-14/h2-10,18-19,23-24H,11-13H2,1H3,(H,21,25).
What are the key properties of [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate?
[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate has a molecular weight of 453.47 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate is sourced from PubChem (CID 146336210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).