3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

C19H19NO10S — CID 75112507

IUPAC3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(CC(NC(=O)C(=O)O)C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H19NO10S/c1-28-15-8-7-13(10-16(15)29-2)31(26,27)30-12-5-3-11(4-6-12)9-14(18(22)23)20-17(21)19(24)25/h3-8,10,14H,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyIHPUWQINYGSCMH-UHFFFAOYSA-N
MW453.43 g/mol
LogP0.67
Rot. Bonds9

About 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid

3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (PubChem CID 75112507) has the molecular formula C19H19NO10S and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
PubChem CID75112507
Molecular FormulaC19H19NO10S
Molecular Weight453.43 g/mol
Exact Mass453.07
IUPAC Name3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(CC(NC(=O)C(=O)O)C(=O)O)cc2)cc1OC
InChIInChI=1S/C19H19NO10S/c1-28-15-8-7-13(10-16(15)29-2)31(26,27)30-12-5-3-11(4-6-12)9-14(18(22)23)20-17(21)19(24)25/h3-8,10,14H,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyIHPUWQINYGSCMH-UHFFFAOYSA-N
XLogP0.67
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[4-(3,5-dimethylphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid
CID 45377462
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
(2R)-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-2-(oxaloamino)propanoic acid
CID 45376783
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 57011030
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
(2R)-3-[4-(2-chlorobenzoyl)oxyphenyl]-2-(oxaloamino)propanoic acid
CID 45376260
2-[[2-(2,4-dimethoxyphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 84568095
[4-(3-oxobutyl)phenyl] 4-methoxy-3-methylbenzenesulfonate
CID 37479296

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid (CID 75112507) is 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is COc1ccc(S(=O)(=O)Oc2ccc(CC(NC(=O)C(=O)O)C(=O)O)cc2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
The InChIKey is IHPUWQINYGSCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO10S/c1-28-15-8-7-13(10-16(15)29-2)31(26,27)30-12-5-3-11(4-6-12)9-14(18(22)23)20-17(21)19(24)25/h3-8,10,14H,9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid?
3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid has a molecular weight of 453.43 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)sulfonyloxyphenyl]-2-(oxaloamino)propanoic acid is sourced from PubChem (CID 75112507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).