methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid

C11H16F3N3O7S — CID 157372878

IUPACmethyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)c1c(C)noc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15N3O5S.C2HF3O2/c1-5-8(6(2)17-11-5)18(14,15)12-7(4-10)9(13)16-3;3-2(4,5)1(6)7/h7,12H,4,10H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyBJYWZQVSKJXSQS-FJXQXJEOSA-N
MW391.32 g/mol
LogP-0.30
Rot. Bonds5

About methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 157372878) has the molecular formula C11H16F3N3O7S and a molecular weight of 391.32 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID157372878
Molecular FormulaC11H16F3N3O7S
Molecular Weight391.32 g/mol
Exact Mass391.07
IUPAC Namemethyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CN)NS(=O)(=O)c1c(C)noc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15N3O5S.C2HF3O2/c1-5-8(6(2)17-11-5)18(14,15)12-7(4-10)9(13)16-3;3-2(4,5)1(6)7/h7,12H,4,10H2,1-3H3;(H,6,7)/t7-;/m0./s1
InChIKeyBJYWZQVSKJXSQS-FJXQXJEOSA-N
XLogP-0.30
TPSA161.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid (CID 157372878) is methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CN)NS(=O)(=O)c1c(C)noc1C.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is BJYWZQVSKJXSQS-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H15N3O5S.C2HF3O2/c1-5-8(6(2)17-11-5)18(14,15)12-7(4-10)9(13)16-3;3-2(4,5)1(6)7/h7,12H,4,10H2,1-3H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 391.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157372878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).