[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate

C17H22FN3O5S — CID 8894009

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H22FN3O5S/c1-12(2)17(3,11-19)21-15(22)10-26-16(23)8-9-20-27(24,25)14-7-5-4-6-13(14)18/h4-7,12,20H,8-10H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyQFLQPXVDRSGPNR-KRWDZBQOSA-N
MW399.44 g/mol
LogP1.09
Rot. Bonds9

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 8894009) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
PubChem CID8894009
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate
SMILESCC(C)[C@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C17H22FN3O5S/c1-12(2)17(3,11-19)21-15(22)10-26-16(23)8-9-20-27(24,25)14-7-5-4-6-13(14)18/h4-7,12,20H,8-10H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyQFLQPXVDRSGPNR-KRWDZBQOSA-N
XLogP1.09
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 2651017
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-fluorobenzenesulfonamide
CID 8778267
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848694
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662599
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 119499471
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide;hydrochloride
CID 119499470
N-(2-cyano-3-methylbutan-2-yl)-2-phenoxyacetamide
CID 78547582
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919601

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate (CID 8894009) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate is CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccccc1F.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is QFLQPXVDRSGPNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-12(2)17(3,11-19)21-15(22)10-26-16(23)8-9-20-27(24,25)14-7-5-4-6-13(14)18/h4-7,12,20H,8-10H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 399.44 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8894009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).