2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid

C20H19NO7S — CID 88536107

IUPAC2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
SMILESCC(SC(=O)Oc1ccccc1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H19NO7S/c1-13(18(24)21-11-17(22)23)29-20(26)28-16-10-6-5-9-15(16)19(25)27-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyQEVMZMFSPATPLS-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.86
Rot. Bonds8

About 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid

2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid (PubChem CID 88536107) has the molecular formula C20H19NO7S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
PubChem CID88536107
Molecular FormulaC20H19NO7S
Molecular Weight417.44 g/mol
Exact Mass417.09
IUPAC Name2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid
SMILESCC(SC(=O)Oc1ccccc1C(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C20H19NO7S/c1-13(18(24)21-11-17(22)23)29-20(26)28-16-10-6-5-9-15(16)19(25)27-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyQEVMZMFSPATPLS-UHFFFAOYSA-N
XLogP2.86
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(benzoyloxymethoxycarbonylsulfanyl)propanoylamino]acetic acid
CID 129096946
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
methyl 5-(2-phenylmethoxycarbonylphenoxy)furan-2-carboxylate
CID 10665664
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]acetic acid
CID 70914794
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl 2-(dimethylamino)benzoate
CID 58143131
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid (CID 88536107) is 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid is CC(SC(=O)Oc1ccccc1C(=O)OCc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid?
The InChIKey is QEVMZMFSPATPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7S/c1-13(18(24)21-11-17(22)23)29-20(26)28-16-10-6-5-9-15(16)19(25)27-12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid?
2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid has a molecular weight of 417.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylmethoxycarbonylphenoxy)carbonylsulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 88536107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).