3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid

C11H12N2O6S — CID 88697165

IUPAC3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
SMILESO=C(O)CCSNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c14-10(15)5-6-20-12-11(16)19-7-8-1-3-9(4-2-8)13(17)18/h1-4H,5-7H2,(H,12,16)(H,14,15)
InChIKeyIRPWRIQWOWPEGB-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.94
Rot. Bonds7

About 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid

3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid (PubChem CID 88697165) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
PubChem CID88697165
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid
SMILESO=C(O)CCSNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O6S/c14-10(15)5-6-20-12-11(16)19-7-8-1-3-9(4-2-8)13(17)18/h1-4H,5-7H2,(H,12,16)(H,14,15)
InChIKeyIRPWRIQWOWPEGB-UHFFFAOYSA-N
XLogP1.94
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-nitrophenyl)methoxycarbonylamino]sulfanylbutanoic acid
CID 88605496
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-(4-nitroanilino)carbamate
CID 101274161
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid?
The IUPAC name of 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid (CID 88697165) is 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid is O=C(O)CCSNC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid?
The InChIKey is IRPWRIQWOWPEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-10(15)5-6-20-12-11(16)19-7-8-1-3-9(4-2-8)13(17)18/h1-4H,5-7H2,(H,12,16)(H,14,15).
What are the key properties of 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid?
3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methoxycarbonylamino]sulfanylpropanoic acid is sourced from PubChem (CID 88697165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).