(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

C10H14F3N3O4 — CID 10590079

IUPAC(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-4(8(19)10(11,12)13)15-9(20)6(3-7(14)18)16-5(2)17/h4,6H,3H2,1-2H3,(H2,14,18)(H,15,20)(H,16,17)/t4?,6-/m0/s1
InChIKeyRMECTDDZBITWFK-RZKHNPSRSA-N
MW297.23 g/mol
LogP-1.00
Rot. Bonds6

About (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (PubChem CID 10590079) has the molecular formula C10H14F3N3O4 and a molecular weight of 297.23 g/mol. Its IUPAC name is (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
PubChem CID10590079
Molecular FormulaC10H14F3N3O4
Molecular Weight297.23 g/mol
Exact Mass297.09
IUPAC Name(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3N3O4/c1-4(8(19)10(11,12)13)15-9(20)6(3-7(14)18)16-5(2)17/h4,6H,3H2,1-2H3,(H2,14,18)(H,15,20)(H,16,17)/t4?,6-/m0/s1
InChIKeyRMECTDDZBITWFK-RZKHNPSRSA-N
XLogP-1.00
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,4,4-trifluoro-3-oxobutan-2-yl)acetamide
CID 45119229
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide
CID 10768371
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[(2-acetamido-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 155274334
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041700
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
CID 102041698
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 22652915
S-tert-butyl (6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanethioate
CID 137452561
(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide
CID 10530197
methyl (2R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963903
methyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoate
CID 28963905
(2S)-2-acetamido-N-(2-sulfanylprop-2-enyl)butanediamide
CID 146019225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The IUPAC name of (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide (CID 10590079) is (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is CC(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
The InChIKey is RMECTDDZBITWFK-RZKHNPSRSA-N. The full InChI is InChI=1S/C10H14F3N3O4/c1-4(8(19)10(11,12)13)15-9(20)6(3-7(14)18)16-5(2)17/h4,6H,3H2,1-2H3,(H2,14,18)(H,15,20)(H,16,17)/t4?,6-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide?
(2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide has a molecular weight of 297.23 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide is sourced from PubChem (CID 10590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).