benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate

C16H16N2O4S — CID 11325033

IUPACbenzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate
SMILESNC(CSc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c17-15(16(19)22-10-12-4-2-1-3-5-12)11-23-14-8-6-13(7-9-14)18(20)21/h1-9,15H,10-11,17H2
InChIKeyLGEFNOVAVYYPRP-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.76
Rot. Bonds7

About benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate

benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 11325033) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate
PubChem CID11325033
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namebenzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate
SMILESNC(CSc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16N2O4S/c17-15(16(19)22-10-12-4-2-1-3-5-12)11-23-14-8-6-13(7-9-14)18(20)21/h1-9,15H,10-11,17H2
InChIKeyLGEFNOVAVYYPRP-UHFFFAOYSA-N
XLogP2.76
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate (CID 11325033) is benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate is NC(CSc1ccc([N+](=O)[O-])cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is LGEFNOVAVYYPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c17-15(16(19)22-10-12-4-2-1-3-5-12)11-23-14-8-6-13(7-9-14)18(20)21/h1-9,15H,10-11,17H2.
What are the key properties of benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate?
benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 332.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 11325033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).