methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate

C19H21NO7S — CID 562227

IUPACmethyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,20,22)
InChIKeyVHGXRGXCDVQIKS-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.17
Rot. Bonds8

About methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 562227) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID562227
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H21NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,20,22)
InChIKeyVHGXRGXCDVQIKS-UHFFFAOYSA-N
XLogP2.17
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(benzyloxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513409
N-(benzyloxycarbonyl)-O-benzyl-L-serine
CID 89390
N-((Phenylmethoxy)carbonyl)-O-(phenylmethyl)-L-serine
CID 6993425
Glycylglycine benzyl ester p-toluenesulfonate
CID 337780
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(tosyloxy)propanoate
CID 7009424
O-Benzyl-L-alanine toluene-p-sulphonate
CID 3084877
O-benzyl-L-valine toluene-p-sulphonate
CID 11567066
Benzyl (3-((4-methylphenyl)sulfonamido)propyl)carbamate
CID 265307
l-Alanine, N-benzyloxycarbonyl-, benzyl ester
CID 9966575
Nalpha-isobutyl-Nalpha-(4-methylbenzenesulfonyl)-Nepsilon-benzyloxycarbonyl-DL-lysine
CID 49823228
Benzyl N-(4-(P-tosyloxy)cyclohexyl)carbamate
CID 5175343
D-Serine benzyl ester benzenesulfonate
CID 13191982

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate (CID 562227) is methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(COS(=O)(=O)c1ccc(C)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is VHGXRGXCDVQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 407.44 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyloxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 562227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).