[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C14H17N3O6S — CID 8578797

IUPAC[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCNC(=O)CN(C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6S/c1-15-12(18)7-16(2)13(19)8-23-14(20)9-24-11-5-3-10(4-6-11)17(21)22/h3-6H,7-9H2,1-2H3,(H,15,18)
InChIKeyPZBQPKYMZCWHOU-UHFFFAOYSA-N
MW355.37 g/mol
LogP0.43
Rot. Bonds8

About [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 8578797) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID8578797
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCNC(=O)CN(C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17N3O6S/c1-15-12(18)7-16(2)13(19)8-23-14(20)9-24-11-5-3-10(4-6-11)17(21)22/h3-6H,7-9H2,1-2H3,(H,15,18)
InChIKeyPZBQPKYMZCWHOU-UHFFFAOYSA-N
XLogP0.43
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.43
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

[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843764
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
N-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 9457877
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24981037

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 8578797) is [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CNC(=O)CN(C)C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is PZBQPKYMZCWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6S/c1-15-12(18)7-16(2)13(19)8-23-14(20)9-24-11-5-3-10(4-6-11)17(21)22/h3-6H,7-9H2,1-2H3,(H,15,18).
What are the key properties of [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 355.37 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8578797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).