(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C18H27N3O6S — CID 2106758

IUPAC(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1
InChIInChI=1S/C18H27N3O6S/c1-5-21(6-2)28(25,26)14-9-7-8-13(10-14)17(23)20-16(12(3)4)18(24)27-11-15(19)22/h7-10,12,16H,5-6,11H2,1-4H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyPRGCWECFXPEAEM-INIZCTEOSA-N
MW413.50 g/mol
LogP0.50
Rot. Bonds10

About (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 2106758) has the molecular formula C18H27N3O6S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID2106758
Molecular FormulaC18H27N3O6S
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1
InChIInChI=1S/C18H27N3O6S/c1-5-21(6-2)28(25,26)14-9-7-8-13(10-14)17(23)20-16(12(3)4)18(24)27-11-15(19)22/h7-10,12,16H,5-6,11H2,1-4H3,(H2,19,22)(H,20,23)/t16-/m0/s1
InChIKeyPRGCWECFXPEAEM-INIZCTEOSA-N
XLogP0.50
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 2106758) is (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCC(N)=O)C(C)C)c1.
What is the InChIKey of (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is PRGCWECFXPEAEM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O6S/c1-5-21(6-2)28(25,26)14-9-7-8-13(10-14)17(23)20-16(12(3)4)18(24)27-11-15(19)22/h7-10,12,16H,5-6,11H2,1-4H3,(H2,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 413.50 g/mol, XLogP of 0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 2106758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).