[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

C16H19N3O5S — CID 7992229

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S/c1-11(2)16(3,10-17)18-14(20)8-24-15(21)9-25-13-7-5-4-6-12(13)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyXLTYQWAQWMIHQE-INIZCTEOSA-N
MW365.41 g/mol
LogP2.28
Rot. Bonds8

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (PubChem CID 7992229) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
PubChem CID7992229
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O5S/c1-11(2)16(3,10-17)18-14(20)8-24-15(21)9-25-13-7-5-4-6-12(13)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t16-/m0/s1
InChIKeyXLTYQWAQWMIHQE-INIZCTEOSA-N
XLogP2.28
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.28
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'}

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835561
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992163
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705422
[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-(7-oxobenzo[a]phenalen-3-yl)sulfanylacetate
CID 41170195
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821219
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658549
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821217
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7813201
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992506
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725948

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate (CID 7992229) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
The InChIKey is XLTYQWAQWMIHQE-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-11(2)16(3,10-17)18-14(20)8-24-15(21)9-25-13-7-5-4-6-12(13)19(22)23/h4-7,11H,8-9H2,1-3H3,(H,18,20)/t16-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate has a molecular weight of 365.41 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7992229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).