benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate

C16H18N2O7S — CID 16682450

IUPACbenzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H12N2O4.C6H6O3S/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;7-10(8,9)6-4-2-1-3-5-6/h2-5,7H,6,11H2,1H3;1-5H,(H,7,8,9)/t7-;/m0./s1
InChIKeyGVMSFDXOJRBTQR-FJXQXJEOSA-N
MW382.39 g/mol
LogP1.92
Rot. Bonds5

About benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate

benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate (PubChem CID 16682450) has the molecular formula C16H18N2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Namebenzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate
PubChem CID16682450
Molecular FormulaC16H18N2O7S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Namebenzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C10H12N2O4.C6H6O3S/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;7-10(8,9)6-4-2-1-3-5-6/h2-5,7H,6,11H2,1H3;1-5H,(H,7,8,9)/t7-;/m0./s1
InChIKeyGVMSFDXOJRBTQR-FJXQXJEOSA-N
XLogP1.92
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzyl N-(phenylsulfonyl)glycinate
CID 1310371
(4-Nitrophenyl)methyl 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 9167143
(4-Nitrophenyl)methyl 3-(benzenesulfonamido)propanoate
CID 25354318
(4-Nitrophenyl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 2861159
L-valine p-nitrobenzyl ester
CID 7016100
(4-nitrophenyl)methyl (2S)-2-aminopropanoate
CID 920171
4-Nitrobenzyl leucinate
CID 3579315
(4-Nitrophenyl)methyl 2-{[(4-chlorophenyl)sulfonyl]amino}acetate
CID 1101189
(4-Nitrophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 5101600
Benzyl 2-amino-3-(4-nitrophenyl)sulfanylpropanoate
CID 11325033
(S)-4-Nitrobenzyl 2-aminopropanoate hydrobromide
CID 15924095
[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl] 4-nitrobenzoate
CID 139224241

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The IUPAC name of benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate (CID 16682450) is benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate.
What is the SMILES notation for benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The canonical SMILES for benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCc1ccc([N+](=O)[O-])cc1.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate?
The InChIKey is GVMSFDXOJRBTQR-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12N2O4.C6H6O3S/c1-7(11)10(13)16-6-8-2-4-9(5-3-8)12(14)15;7-10(8,9)6-4-2-1-3-5-6/h2-5,7H,6,11H2,1H3;1-5H,(H,7,8,9)/t7-;/m0./s1.
What are the key properties of benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate?
benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate has a molecular weight of 382.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;(4-nitrophenyl)methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 16682450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).