[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

C16H21N3O6S — CID 8946290

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H21N3O6S/c1-10(14(21)17-15(22)18-16(2,3)4)25-13(20)9-26-12-8-6-5-7-11(12)19(23)24/h5-8,10H,9H2,1-4H3,(H2,17,18,21,22)/t10-/m0/s1
InChIKeyQJYRYQKAXOLIQR-JTQLQIEISA-N
MW383.43 g/mol
LogP2.24
Rot. Bonds6

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 8946290) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID8946290
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
SMILESC[C@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H21N3O6S/c1-10(14(21)17-15(22)18-16(2,3)4)25-13(20)9-26-12-8-6-5-7-11(12)19(23)24/h5-8,10H,9H2,1-4H3,(H2,17,18,21,22)/t10-/m0/s1
InChIKeyQJYRYQKAXOLIQR-JTQLQIEISA-N
XLogP2.24
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.24
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

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992311
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8946053
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 8941932
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992229
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938677
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 8951684

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate (CID 8946290) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is C[C@H](OC(=O)CSc1ccccc1[N+](=O)[O-])C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is QJYRYQKAXOLIQR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-10(14(21)17-15(22)18-16(2,3)4)25-13(20)9-26-12-8-6-5-7-11(12)19(23)24/h5-8,10H,9H2,1-4H3,(H2,17,18,21,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 383.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8946290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).