(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid

C9H12F3N3O7S — CID 166436003

IUPAC(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1onc(N)c1S(=O)(=O)N[C@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O5S.C2HF3O2/c1-3(7(11)12)10-16(13,14)5-4(2)15-9-6(5)8;3-2(4,5)1(6)7/h3,10H,1-2H3,(H2,8,9)(H,11,12);(H,6,7)/t3-;/m1./s1
InChIKeyRUJKCYQFVLQIOO-AENDTGMFSA-N
MW363.27 g/mol
LogP-0.05
Rot. Bonds4

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

(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166436003) has the molecular formula C9H12F3N3O7S and a molecular weight of 363.27 g/mol. Its IUPAC name is (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166436003
Molecular FormulaC9H12F3N3O7S
Molecular Weight363.27 g/mol
Exact Mass363.03
IUPAC Name(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1onc(N)c1S(=O)(=O)N[C@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H11N3O5S.C2HF3O2/c1-3(7(11)12)10-16(13,14)5-4(2)15-9-6(5)8;3-2(4,5)1(6)7/h3,10H,1-2H3,(H2,8,9)(H,11,12);(H,6,7)/t3-;/m1./s1
InChIKeyRUJKCYQFVLQIOO-AENDTGMFSA-N
XLogP-0.05
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 166436003) is (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1onc(N)c1S(=O)(=O)N[C@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RUJKCYQFVLQIOO-AENDTGMFSA-N. The full InChI is InChI=1S/C7H11N3O5S.C2HF3O2/c1-3(7(11)12)10-16(13,14)5-4(2)15-9-6(5)8;3-2(4,5)1(6)7/h3,10H,1-2H3,(H2,8,9)(H,11,12);(H,6,7)/t3-;/m1./s1.
What are the key properties of (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
(2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 363.27 g/mol, XLogP of -0.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166436003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).