1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate

C14H17NO6S — CID 15441022

IUPAC1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
SMILESCCOC(=O)[C@H](Sc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-4-21-14(17)12(9(2)13(16)20-3)22-11-7-5-10(6-8-11)15(18)19/h5-9,12H,4H2,1-3H3/t9-,12-/m1/s1
InChIKeyUFXCVJKSZOWZEL-BXKDBHETSA-N
MW327.36 g/mol
LogP2.43
Rot. Bonds7

About 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate

1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate (PubChem CID 15441022) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
PubChem CID15441022
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate
SMILESCCOC(=O)[C@H](Sc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-4-21-14(17)12(9(2)13(16)20-3)22-11-7-5-10(6-8-11)15(18)19/h5-9,12H,4H2,1-3H3/t9-,12-/m1/s1
InChIKeyUFXCVJKSZOWZEL-BXKDBHETSA-N
XLogP2.43
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
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

azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
methyl 2-amino-2-methyl-4-(4-nitrophenyl)sulfanylpentanoate
CID 64709244
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
CID 79037084
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
CID 115353228
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate (CID 15441022) is 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate is CCOC(=O)[C@H](Sc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate?
The InChIKey is UFXCVJKSZOWZEL-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-4-21-14(17)12(9(2)13(16)20-3)22-11-7-5-10(6-8-11)15(18)19/h5-9,12H,4H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate?
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate has a molecular weight of 327.36 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-(4-nitrophenyl)sulfanylbutanedioate is sourced from PubChem (CID 15441022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).