[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate

C15H20N2O5S — CID 7992231

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5S/c1-3-11(4-2)16-14(18)9-22-15(19)10-23-13-8-6-5-7-12(13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyKWZPWBIIYWBXHJ-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.53
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992231) 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] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992231
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5S/c1-3-11(4-2)16-14(18)9-22-15(19)10-23-13-8-6-5-7-12(13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyKWZPWBIIYWBXHJ-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.53
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-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7883850
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992231) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate is CCC(CC)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is KWZPWBIIYWBXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-11(4-2)16-14(18)9-22-15(19)10-23-13-8-6-5-7-12(13)17(20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 340.40 g/mol, XLogP of 2.53, 9 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] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).