[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C15H19N3O6S — CID 7992163

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6S/c1-15(2,3)17-14(21)16-12(19)8-24-13(20)9-25-11-7-5-4-6-10(11)18(22)23/h4-7H,8-9H2,1-3H3,(H2,16,17,19,21)
InChIKeyKLSPLNGYYQEWQR-UHFFFAOYSA-N
MW369.40 g/mol
LogP1.85
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992163) has the molecular formula C15H19N3O6S and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992163
Molecular FormulaC15H19N3O6S
Molecular Weight369.40 g/mol
Exact Mass369.10
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O6S/c1-15(2,3)17-14(21)16-12(19)8-24-13(20)9-25-11-7-5-4-6-10(11)18(22)23/h4-7H,8-9H2,1-3H3,(H2,16,17,19,21)
InChIKeyKLSPLNGYYQEWQR-UHFFFAOYSA-N
XLogP1.85
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
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

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946290
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992231
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2565014
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7883850
[2-(3-chloroanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992469
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992120
[2-(3-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992397
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992163) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is KLSPLNGYYQEWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6S/c1-15(2,3)17-14(21)16-12(19)8-24-13(20)9-25-11-7-5-4-6-10(11)18(22)23/h4-7H,8-9H2,1-3H3,(H2,16,17,19,21).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 369.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).