2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

C16H27N3O4S — CID 20677610

IUPAC2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NC(CN)C(=O)OCCN(C)C)c(C)c1
InChIInChI=1S/C16H27N3O4S/c1-11-8-12(2)15(13(3)9-11)24(21,22)18-14(10-17)16(20)23-7-6-19(4)5/h8-9,14,18H,6-7,10,17H2,1-5H3
InChIKeyYETYJYCJIKCDSN-UHFFFAOYSA-N
MW357.48 g/mol
LogP0.32
Rot. Bonds8

About 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate

2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (PubChem CID 20677610) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
PubChem CID20677610
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Name2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(S(=O)(=O)NC(CN)C(=O)OCCN(C)C)c(C)c1
InChIInChI=1S/C16H27N3O4S/c1-11-8-12(2)15(13(3)9-11)24(21,22)18-14(10-17)16(20)23-7-6-19(4)5/h8-9,14,18H,6-7,10,17H2,1-5H3
InChIKeyYETYJYCJIKCDSN-UHFFFAOYSA-N
XLogP0.32
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20644736
(2S)-3-amino-2-[2-(2,4,6-trimethylphenyl)sulfonylhydrazinyl]propanoic acid
CID 91620907
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
methyl (2S)-3-amino-2-[(2,6-dimethylphenyl)sulfonylamino]propanoate
CID 18660422
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
methyl 3-hydroxy-2-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 43624281
2-morpholin-4-ylethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 20644711
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
(2R)-N,N-diethyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30142897
N-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890192

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate (CID 20677610) is 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(S(=O)(=O)NC(CN)C(=O)OCCN(C)C)c(C)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
The InChIKey is YETYJYCJIKCDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-11-8-12(2)15(13(3)9-11)24(21,22)18-14(10-17)16(20)23-7-6-19(4)5/h8-9,14,18H,6-7,10,17H2,1-5H3.
What are the key properties of 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate?
2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate has a molecular weight of 357.48 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-amino-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 20677610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).