3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid

C20H23NO9S — CID 146336198

IUPAC3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid
SMILESCOC(O)C(NC(=O)OCc1ccccc1)c1ccc(OC(=O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C20H23NO9S/c1-28-19(23)18(21-20(24)29-13-14-5-3-2-4-6-14)15-7-9-16(10-8-15)30-17(22)11-12-31(25,26)27/h2-10,18-19,23H,11-13H2,1H3,(H,21,24)(H,25,26,27)
InChIKeyCJUFRJHWLBBOSN-UHFFFAOYSA-N
MW453.47 g/mol
LogP1.80
Rot. Bonds10

About 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid

3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid (PubChem CID 146336198) has the molecular formula C20H23NO9S and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid
PubChem CID146336198
Molecular FormulaC20H23NO9S
Molecular Weight453.47 g/mol
Exact Mass453.11
IUPAC Name3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid
SMILESCOC(O)C(NC(=O)OCc1ccccc1)c1ccc(OC(=O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C20H23NO9S/c1-28-19(23)18(21-20(24)29-13-14-5-3-2-4-6-14)15-7-9-16(10-8-15)30-17(22)11-12-31(25,26)27/h2-10,18-19,23H,11-13H2,1H3,(H,21,24)(H,25,26,27)
InChIKeyCJUFRJHWLBBOSN-UHFFFAOYSA-N
XLogP1.80
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2,2-dihydroxy-1-(phenylmethoxycarbonylamino)ethyl]phenyl] 3-methoxysulfonylpropanoate
CID 146336210
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
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid (CID 146336198) is 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid is COC(O)C(NC(=O)OCc1ccccc1)c1ccc(OC(=O)CCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid?
The InChIKey is CJUFRJHWLBBOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO9S/c1-28-19(23)18(21-20(24)29-13-14-5-3-2-4-6-14)15-7-9-16(10-8-15)30-17(22)11-12-31(25,26)27/h2-10,18-19,23H,11-13H2,1H3,(H,21,24)(H,25,26,27).
What are the key properties of 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid?
3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid has a molecular weight of 453.47 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-hydroxy-2-methoxy-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146336198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).