(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid

C11H12N2O6S — CID 134990739

IUPAC(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12N2O6S/c1-19-10(14)6-7(11(15)16)12-20-9-5-3-2-4-8(9)13(17)18/h2-5,7,12H,6H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyHDEOEHGOYQWGLY-SSDOTTSWSA-N
MW300.29 g/mol
LogP1.21
Rot. Bonds7

About (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid

(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid (PubChem CID 134990739) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
PubChem CID134990739
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
SMILESCOC(=O)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12N2O6S/c1-19-10(14)6-7(11(15)16)12-20-9-5-3-2-4-8(9)13(17)18/h2-5,7,12H,6H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyHDEOEHGOYQWGLY-SSDOTTSWSA-N
XLogP1.21
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.21
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
CID 117059558
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl 2-[(2-nitrophenyl)sulfanylamino]butanedioate
CID 21405483
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
methyl 2-(2-nitrophenyl)acetate
CID 520464
benzyl (2S)-4-methyl-2-[[(2S)-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoyl]amino]pentanoate
CID 165343510

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid (CID 134990739) is (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid is COC(=O)C[C@@H](NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid?
The InChIKey is HDEOEHGOYQWGLY-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-19-10(14)6-7(11(15)16)12-20-9-5-3-2-4-8(9)13(17)18/h2-5,7,12H,6H2,1H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid?
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid is sourced from PubChem (CID 134990739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).