methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid

C12H21F3N2O6S — CID 18330200

IUPACmethyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(CN)NS(=O)(=O)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O4S.C2HF3O2/c1-16-10(13)9(7-11)12-17(14,15)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h8-9,12H,2-7,11H2,1H3;(H,6,7)
InChIKeyNZUWMECXYMTWAW-UHFFFAOYSA-N
MW378.37 g/mol
LogP0.37
Rot. Bonds5

About methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid

methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 18330200) has the molecular formula C12H21F3N2O6S and a molecular weight of 378.37 g/mol. Its IUPAC name is methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID18330200
Molecular FormulaC12H21F3N2O6S
Molecular Weight378.37 g/mol
Exact Mass378.11
IUPAC Namemethyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(CN)NS(=O)(=O)C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O4S.C2HF3O2/c1-16-10(13)9(7-11)12-17(14,15)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h8-9,12H,2-7,11H2,1H3;(H,6,7)
InChIKeyNZUWMECXYMTWAW-UHFFFAOYSA-N
XLogP0.37
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 18330066
(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
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
Methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate
CID 18330201
3-Amino-2-(cyclohexylsulfonylamino)propanoic acid
CID 54402873
(2S)-2-amino-3-(cyclohexylsulfonylamino)propanoic acid
CID 67154372
2-Amino-3-(cyclohexylsulfonylamino)propanoic acid
CID 67154373

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 18330200) is methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is COC(=O)C(CN)NS(=O)(=O)C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is NZUWMECXYMTWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S.C2HF3O2/c1-16-10(13)9(7-11)12-17(14,15)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h8-9,12H,2-7,11H2,1H3;(H,6,7).
What are the key properties of methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 378.37 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(cyclohexylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18330200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).