[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

C16H22N2O7S — CID 8984470

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCCC(CC)NC(=O)COC(=O)[C@@H](C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O7S/c1-4-12(5-2)17-15(19)10-25-16(20)11(3)26(23,24)14-8-6-13(7-9-14)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyOHIZAHIVYDQZTR-LLVKDONJSA-N
MW386.43 g/mol
LogP1.61
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (PubChem CID 8984470) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
PubChem CID8984470
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
SMILESCCC(CC)NC(=O)COC(=O)[C@@H](C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O7S/c1-4-12(5-2)17-15(19)10-25-16(20)11(3)26(23,24)14-8-6-13(7-9-14)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t11-/m1/s1
InChIKeyOHIZAHIVYDQZTR-LLVKDONJSA-N
XLogP1.61
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
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-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984607
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2508099
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
[(2R)-1-anilino-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984527
N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64646106

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate (CID 8984470) is [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is CCC(CC)NC(=O)COC(=O)[C@@H](C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
The InChIKey is OHIZAHIVYDQZTR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-4-12(5-2)17-15(19)10-25-16(20)11(3)26(23,24)14-8-6-13(7-9-14)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t11-/m1/s1.
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate has a molecular weight of 386.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-2-(4-nitrophenyl)sulfonylpropanoate is sourced from PubChem (CID 8984470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).