(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid

C12H19F3N4O4 — CID 66950856

IUPAC(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNC(=O)[C@@H](N)C(C)(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O2.C2HF3O2/c1-6-13-7(14-16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1(6)7/h8H,5,11H2,1-4H3,(H,12,15);(H,6,7)/t8-;/m1./s1
InChIKeyNTDNBPHNQJTPBE-DDWIOCJRSA-N
MW340.30 g/mol
LogP1.00
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 66950856) has the molecular formula C12H19F3N4O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID66950856
Molecular FormulaC12H19F3N4O4
Molecular Weight340.30 g/mol
Exact Mass340.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(CNC(=O)[C@@H](N)C(C)(C)C)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O2.C2HF3O2/c1-6-13-7(14-16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1(6)7/h8H,5,11H2,1-4H3,(H,12,15);(H,6,7)/t8-;/m1./s1
InChIKeyNTDNBPHNQJTPBE-DDWIOCJRSA-N
XLogP1.00
TPSA131.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid (CID 66950856) is (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid is Cc1nc(CNC(=O)[C@@H](N)C(C)(C)C)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NTDNBPHNQJTPBE-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H18N4O2.C2HF3O2/c1-6-13-7(14-16-6)5-12-9(15)8(11)10(2,3)4;3-2(4,5)1(6)7/h8H,5,11H2,1-4H3,(H,12,15);(H,6,7)/t8-;/m1./s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 340.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66950856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).