ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate

C12H26N2O4S — CID 115310020

IUPACethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C12H26N2O4S/c1-5-18-11(15)6-7-19(16,17)14-12(4,9-13)8-10(2)3/h10,14H,5-9,13H2,1-4H3
InChIKeyYVAMLNOCCGIPSG-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.62
Rot. Bonds9

About ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate

ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate (PubChem CID 115310020) has the molecular formula C12H26N2O4S and a molecular weight of 294.42 g/mol. Its IUPAC name is ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
PubChem CID115310020
Molecular FormulaC12H26N2O4S
Molecular Weight294.42 g/mol
Exact Mass294.16
IUPAC Nameethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C)(CN)CC(C)C
InChIInChI=1S/C12H26N2O4S/c1-5-18-11(15)6-7-19(16,17)14-12(4,9-13)8-10(2)3/h10,14H,5-9,13H2,1-4H3
InChIKeyYVAMLNOCCGIPSG-UHFFFAOYSA-N
XLogP0.62
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-amino-2,3-dimethylbutan-2-yl)sulfamoyl]propanoate
CID 115310691
ethyl 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]propanoate
CID 64557036
N-(1-amino-2,4-dimethylpentan-2-yl)ethanesulfonamide;hydrochloride
CID 119985245
ethyl 3-[3-(aminomethyl)pentan-3-ylsulfamoyl]propanoate
CID 63888007
ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
CID 54951322
N-[(2R)-1-amino-2,4-dimethylpentan-2-yl]methanesulfonamide
CID 97237986
1-amino-2,4-dimethyl-2-(sulfamoylamino)pentane
CID 114959433
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767
ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
CID 54951320
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methylpentane-1-sulfonamide;hydrochloride
CID 119985236
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate (CID 115310020) is ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)NC(C)(CN)CC(C)C.
What is the InChIKey of ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate?
The InChIKey is YVAMLNOCCGIPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4S/c1-5-18-11(15)6-7-19(16,17)14-12(4,9-13)8-10(2)3/h10,14H,5-9,13H2,1-4H3.
What are the key properties of ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate?
ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate has a molecular weight of 294.42 g/mol, XLogP of 0.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate is sourced from PubChem (CID 115310020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).