ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate

C12H16N2O7S — CID 40525520

IUPACethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](NS(C)(=O)=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O7S/c1-3-21-12(16)10(13-22(2,19)20)11(15)8-4-6-9(7-5-8)14(17)18/h4-7,10-11,13,15H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyFASRUFVROBYRCC-MNOVXSKESA-N
MW332.33 g/mol
LogP0.11
Rot. Bonds7

About ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate

ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate (PubChem CID 40525520) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
PubChem CID40525520
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](NS(C)(=O)=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O7S/c1-3-21-12(16)10(13-22(2,19)20)11(15)8-4-6-9(7-5-8)14(17)18/h4-7,10-11,13,15H,3H2,1-2H3/t10-,11+/m1/s1
InChIKeyFASRUFVROBYRCC-MNOVXSKESA-N
XLogP0.11
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.11
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'}

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
ethyl (3S)-3-amino-2-fluoro-3-(4-nitrophenyl)propanoate
CID 171245622
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
ethyl (E,4R)-4-hydroxy-4-(4-nitrophenyl)but-2-enoate
CID 124637865
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate (CID 40525520) is ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](NS(C)(=O)=O)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate?
The InChIKey is FASRUFVROBYRCC-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-3-21-12(16)10(13-22(2,19)20)11(15)8-4-6-9(7-5-8)14(17)18/h4-7,10-11,13,15H,3H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate?
ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate has a molecular weight of 332.33 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 40525520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).