[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C20H22N2O5S — CID 7132278

IUPAC[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-14(2)15-4-6-16(7-5-15)21-19(23)12-27-20(24)13-28-18-10-8-17(9-11-18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyCUYQCRMUMOCELR-AWEZNQCLSA-N
MW402.47 g/mol
LogP4.38
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132278) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132278
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC[C@H](C)c1ccc(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-14(2)15-4-6-16(7-5-15)21-19(23)12-27-20(24)13-28-18-10-8-17(9-11-18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyCUYQCRMUMOCELR-AWEZNQCLSA-N
XLogP4.38
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
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

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-(4-nitroanilino)-2-oxoethyl] (2S,3S)-3-methyl-2-phenylpentanoate
CID 7773210
[2-(4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773214
[2-(4-nitroanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 8752563
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132278) is [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CC[C@H](C)c1ccc(NC(=O)COC(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is CUYQCRMUMOCELR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-14(2)15-4-6-16(7-5-15)21-19(23)12-27-20(24)13-28-18-10-8-17(9-11-18)22(25)26/h4-11,14H,3,12-13H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 402.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).