ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid

C10H19F3N2O6S — CID 18330066

IUPACethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N2O4S.C2HF3O2/c1-4-14-8(11)7(5-9)10-15(12,13)6(2)3;3-2(4,5)1(6)7/h6-7,10H,4-5,9H2,1-3H3;(H,6,7)
InChIKeyZMLSQJTUIWUTMQ-UHFFFAOYSA-N
MW352.33 g/mol
LogP-0.16
Rot. Bonds6

About ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid

ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 18330066) has the molecular formula C10H19F3N2O6S and a molecular weight of 352.33 g/mol. Its IUPAC name is ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID18330066
Molecular FormulaC10H19F3N2O6S
Molecular Weight352.33 g/mol
Exact Mass352.09
IUPAC Nameethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)C(CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C8H18N2O4S.C2HF3O2/c1-4-14-8(11)7(5-9)10-15(12,13)6(2)3;3-2(4,5)1(6)7/h6-7,10H,4-5,9H2,1-3H3;(H,6,7)
InChIKeyZMLSQJTUIWUTMQ-UHFFFAOYSA-N
XLogP-0.16
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 18330200
(2S)-2-amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
CID 87289535
(2S)-3-amino-2-(butylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88181424
(2,2,2-trifluoroacetyl) (2S)-3-amino-2-(butylsulfonylamino)propanoate
CID 88181425
(2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 88182089
(2,2,2-trifluoroacetyl) (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate
CID 88182091
2-Amino-3-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
CID 123665474
methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 159126888
ethyl (2S)-3-amino-2-(butylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 161668439
Ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83057938
Methyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059284
Ethyl 2-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83059285

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 18330066) is ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is CCOC(=O)C(CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is ZMLSQJTUIWUTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S.C2HF3O2/c1-4-14-8(11)7(5-9)10-15(12,13)6(2)3;3-2(4,5)1(6)7/h6-7,10H,4-5,9H2,1-3H3;(H,6,7).
What are the key properties of ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 352.33 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18330066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).