2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)

C17H29F6N3O6 — CID 175893820

IUPAC2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27N3O2.2C2HF3O2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;2*3-2(4,5)1(6)7/h8-11H,1-7H3,(H,14,17)(H,15,18);2*(H,6,7)/t10?,11-;;/m0../s1
InChIKeyWNFKMKZTQJXVKD-KVOFRZOKSA-N
MW485.42 g/mol
LogP1.73
Rot. Bonds6

About 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)

2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175893820) has the molecular formula C17H29F6N3O6 and a molecular weight of 485.42 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175893820
Molecular FormulaC17H29F6N3O6
Molecular Weight485.42 g/mol
Exact Mass485.20
IUPAC Name2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27N3O2.2C2HF3O2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;2*3-2(4,5)1(6)7/h8-11H,1-7H3,(H,14,17)(H,15,18);2*(H,6,7)/t10?,11-;;/m0../s1
InChIKeyWNFKMKZTQJXVKD-KVOFRZOKSA-N
XLogP1.73
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
CID 166777631
(2S)-3-methyl-2-(methylamino)-N-[3-methyl-1-(methylamino)-1-oxobutan-2-yl]butanamide
CID 145135261
2-(dimethylamino)-3-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]butanamide
CID 118423165
(2R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 119363456
2-(dimethylamino)-3-methyl-N-sulfanylbutanamide
CID 166115605
2-(dimethylamino)-3-methyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 145134937
N,3-dimethyl-2-[[2-[methyl(sulfanyl)amino]acetyl]amino]butanamide;propane
CID 170585957
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-6-methylheptanoic acid
CID 10622506
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid;hydrochloride
CID 159443818
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxyheptanoic acid
CID 10788015
(2R)-2-(chloroamino)-N,3-dimethylbutanamide
CID 88902514

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) (CID 175893820) is 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WNFKMKZTQJXVKD-KVOFRZOKSA-N. The full InChI is InChI=1S/C13H27N3O2.2C2HF3O2/c1-8(2)10(12(17)14-5)15-13(18)11(9(3)4)16(6)7;2*3-2(4,5)1(6)7/h8-11H,1-7H3,(H,14,17)(H,15,18);2*(H,6,7)/t10?,11-;;/m0../s1.
What are the key properties of 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid)?
2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 485.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175893820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).