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

C9H17F3N2O6S — CID 159126888

IUPACmethyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O4S.C2HF3O2/c1-5(2)14(11,12)9-6(4-8)7(10)13-3;3-2(4,5)1(6)7/h5-6,9H,4,8H2,1-3H3;(H,6,7)/t6-;/m0./s1
InChIKeyKGJVLFCCDJNDIT-RGMNGODLSA-N
MW338.30 g/mol
LogP-0.55
Rot. Bonds5

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

methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 159126888) has the molecular formula C9H17F3N2O6S and a molecular weight of 338.30 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
PubChem CID159126888
Molecular FormulaC9H17F3N2O6S
Molecular Weight338.30 g/mol
Exact Mass338.08
IUPAC Namemethyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O4S.C2HF3O2/c1-5(2)14(11,12)9-6(4-8)7(10)13-3;3-2(4,5)1(6)7/h5-6,9H,4,8H2,1-3H3;(H,6,7)/t6-;/m0./s1
InChIKeyKGJVLFCCDJNDIT-RGMNGODLSA-N
XLogP-0.55
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid (CID 159126888) is methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NS(=O)(=O)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KGJVLFCCDJNDIT-RGMNGODLSA-N. The full InChI is InChI=1S/C7H16N2O4S.C2HF3O2/c1-5(2)14(11,12)9-6(4-8)7(10)13-3;3-2(4,5)1(6)7/h5-6,9H,4,8H2,1-3H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 338.30 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-(propan-2-ylsulfonylamino)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159126888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).