(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

C20H22N2O6S — CID 7982696

IUPAC(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c1-27-18-6-4-3-5-16(18)19(23)21-17(11-12-29-2)20(24)28-13-14-7-9-15(10-8-14)22(25)26/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyJOMWWGBGLZUXDT-QGZVFWFLSA-N
MW418.47 g/mol
LogP3.20
Rot. Bonds10

About (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate

(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 7982696) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID7982696
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6S/c1-27-18-6-4-3-5-16(18)19(23)21-17(11-12-29-2)20(24)28-13-14-7-9-15(10-8-14)22(25)26/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyJOMWWGBGLZUXDT-QGZVFWFLSA-N
XLogP3.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
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)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
(4-nitrophenyl)methyl (2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2493644
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982703
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
(7-methyl-2-oxochromen-4-yl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2129098
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate (CID 7982696) is (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is COc1ccccc1C(=O)N[C@H](CCSC)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is JOMWWGBGLZUXDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-18-6-4-3-5-16(18)19(23)21-17(11-12-29-2)20(24)28-13-14-7-9-15(10-8-14)22(25)26/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate?
(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 418.47 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7982696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).