[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate

C15H20N2O5S — CID 7678216

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5S/c1-4-11(5-2)16-14(18)9-22-15(19)10-6-7-13(23-3)12(8-10)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyOZYJQVLCAIWTBN-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.78
Rot. Bonds8

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678216) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678216
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O5S/c1-4-11(5-2)16-14(18)9-22-15(19)10-6-7-13(23-3)12(8-10)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18)
InChIKeyOZYJQVLCAIWTBN-UHFFFAOYSA-N
XLogP2.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.78
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-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362004
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361701
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 18281474
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 2564263

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678216) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate is CCC(CC)NC(=O)COC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is OZYJQVLCAIWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-4-11(5-2)16-14(18)9-22-15(19)10-6-7-13(23-3)12(8-10)17(20)21/h6-8,11H,4-5,9H2,1-3H3,(H,16,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 340.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).