[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate

C18H27N3O6S — CID 7979598

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-5-13(4)20-16(22)11-27-17(23)10-19-18(24)14-6-8-15(9-7-14)28(25,26)21-12(2)3/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyTZFLSKSMRXQLCI-ZDUSSCGKSA-N
MW413.50 g/mol
LogP0.56
Rot. Bonds10

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate (PubChem CID 7979598) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
PubChem CID7979598
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
SMILESCC[C@H](C)NC(=O)COC(=O)CNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C18H27N3O6S/c1-5-13(4)20-16(22)11-27-17(23)10-19-18(24)14-6-8-15(9-7-14)28(25,26)21-12(2)3/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,19,24)(H,20,22)/t13-/m0/s1
InChIKeyTZFLSKSMRXQLCI-ZDUSSCGKSA-N
XLogP0.56
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate with MolForge

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Related Compounds

N-butan-2-yl-4-(propan-2-ylsulfamoyl)benzamide
CID 51160695
cyanomethyl 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979636
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 42964227
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878278
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-benzamidoacetate
CID 7783131
[(1R)-1-cyanoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate
CID 7979620
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884943
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328
N-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 9032480
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570026
N-(2-amino-2-oxoethyl)-4-[[[4-(butan-2-ylsulfamoyl)benzoyl]amino]methyl]benzamide
CID 46494464

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate (CID 7979598) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate is CC[C@H](C)NC(=O)COC(=O)CNC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate?
The InChIKey is TZFLSKSMRXQLCI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-5-13(4)20-16(22)11-27-17(23)10-19-18(24)14-6-8-15(9-7-14)28(25,26)21-12(2)3/h6-9,12-13,21H,5,10-11H2,1-4H3,(H,19,24)(H,20,22)/t13-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate has a molecular weight of 413.50 g/mol, XLogP of 0.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]acetate is sourced from PubChem (CID 7979598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).