(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

C16H26F3N3O4 — CID 10571876

IUPAC(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3N3O4/c1-9(13(25)16(17,18)19)20-14(26)10(7-12(24)22(5)6)21-11(23)8-15(2,3)4/h9-10H,7-8H2,1-6H3,(H,20,26)(H,21,23)/t9?,10-/m0/s1
InChIKeyRYPQAUZMNUNAKO-AXDSSHIGSA-N
MW381.40 g/mol
LogP1.02
Rot. Bonds7

About (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (PubChem CID 10571876) has the molecular formula C16H26F3N3O4 and a molecular weight of 381.40 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
PubChem CID10571876
Molecular FormulaC16H26F3N3O4
Molecular Weight381.40 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3N3O4/c1-9(13(25)16(17,18)19)20-14(26)10(7-12(24)22(5)6)21-11(23)8-15(2,3)4/h9-10H,7-8H2,1-6H3,(H,20,26)(H,21,23)/t9?,10-/m0/s1
InChIKeyRYPQAUZMNUNAKO-AXDSSHIGSA-N
XLogP1.02
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The IUPAC name of (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (CID 10571876) is (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The canonical SMILES for (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CC(C)(C)C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The InChIKey is RYPQAUZMNUNAKO-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H26F3N3O4/c1-9(13(25)16(17,18)19)20-14(26)10(7-12(24)22(5)6)21-11(23)8-15(2,3)4/h9-10H,7-8H2,1-6H3,(H,20,26)(H,21,23)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
(2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide has a molecular weight of 381.40 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is sourced from PubChem (CID 10571876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).