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

C10H14F3N3O7S — CID 70156130

IUPAC(2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13N3O5S.C2HF3O2/c1-4-7(5(2)16-10-4)17(14,15)11-6(3-9)8(12)13;3-2(4,5)1(6)7/h6,11H,3,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyHLQHHKLCZBFZRR-RGMNGODLSA-N
MW377.30 g/mol
LogP-0.39
Rot. Bonds5

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

(2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70156130) has the molecular formula C10H14F3N3O7S and a molecular weight of 377.30 g/mol. Its IUPAC name is (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70156130
Molecular FormulaC10H14F3N3O7S
Molecular Weight377.30 g/mol
Exact Mass377.05
IUPAC Name(2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H](CN)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H13N3O5S.C2HF3O2/c1-4-7(5(2)16-10-4)17(14,15)11-6(3-9)8(12)13;3-2(4,5)1(6)7/h6,11H,3,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1
InChIKeyHLQHHKLCZBFZRR-RGMNGODLSA-N
XLogP-0.39
TPSA172.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 70156130) is (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1noc(C)c1S(=O)(=O)N[C@@H](CN)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HLQHHKLCZBFZRR-RGMNGODLSA-N. The full InChI is InChI=1S/C8H13N3O5S.C2HF3O2/c1-4-7(5(2)16-10-4)17(14,15)11-6(3-9)8(12)13;3-2(4,5)1(6)7/h6,11H,3,9H2,1-2H3,(H,12,13);(H,6,7)/t6-;/m0./s1.
What are the key properties of (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 377.30 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70156130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).