[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

C15H19N3O6S — CID 27005286

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6S/c1-3-4-7-16-15(21)17-13(19)9-24-14(20)11-8-10(25-2)5-6-12(11)18(22)23/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,17,19,21)
InChIKeyNLVRDADDUOGIBC-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.10
Rot. Bonds8

About [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 27005286) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
PubChem CID27005286
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6S/c1-3-4-7-16-15(21)17-13(19)9-24-14(20)11-8-10(25-2)5-6-12(11)18(22)23/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,17,19,21)
InChIKeyNLVRDADDUOGIBC-UHFFFAOYSA-N
XLogP2.10
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27004830
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27004602
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-amino-4-nitrobenzoate
CID 18085469
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(butylcarbamoyl)-2-(4-chloro-2-nitrophenoxy)acetamide
CID 27457451
[2-(butylcarbamoylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 8733812

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (CID 27005286) is [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is CCCCNC(=O)NC(=O)COC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is NLVRDADDUOGIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-3-4-7-16-15(21)17-13(19)9-24-14(20)11-8-10(25-2)5-6-12(11)18(22)23/h5-6,8H,3-4,7,9H2,1-2H3,(H2,16,17,19,21).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 369.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 27005286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).