(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid

C16H15NO6S — CID 13191817

IUPAC(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
SMILESCOc1ccc([C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)C(=O)O)cc1
InChIInChI=1S/C16H15NO6S/c1-23-11-8-6-10(7-9-11)15(14(18)16(19)20)24-13-5-3-2-4-12(13)17(21)22/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyMAZQSTHKJABVOC-LSDHHAIUSA-N
MW349.36 g/mol
LogP2.88
Rot. Bonds7

About (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid

(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 13191817) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
PubChem CID13191817
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
SMILESCOc1ccc([C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)C(=O)O)cc1
InChIInChI=1S/C16H15NO6S/c1-23-11-8-6-10(7-9-11)15(14(18)16(19)20)24-13-5-3-2-4-12(13)17(21)22/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyMAZQSTHKJABVOC-LSDHHAIUSA-N
XLogP2.88
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
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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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
(2S,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 12831854
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
3-(5-chloro-2-nitrophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid;(2S)-2,6-diaminohexanoic acid
CID 15593460
(2S,3R)-3-(1-aminonaphthalen-2-yl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 86742759
[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10817041
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
methyl (2R,3R)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 11782569
(2S,3S)-3-(2-amino-5-phenoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10093047
(2S,3S)-3-(2-aminophenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)-N-methylpropanamide
CID 57223133

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid (CID 13191817) is (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid is COc1ccc([C@@H](Sc2ccccc2[N+](=O)[O-])[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is MAZQSTHKJABVOC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-23-11-8-6-10(7-9-11)15(14(18)16(19)20)24-13-5-3-2-4-12(13)17(21)22/h2-9,14-15,18H,1H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid?
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 13191817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).