(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C11H20F3N3O2S — CID 61163957

IUPAC(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C11H20F3N3O2S/c1-16(2)9(18)6-17(7-11(12,13)14)10(19)8(15)4-5-20-3/h8H,4-7,15H2,1-3H3/t8-/m0/s1
InChIKeyOBXIACAFTJRLPH-QMMMGPOBSA-N
MW315.36 g/mol
LogP0.55
Rot. Bonds7

About (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 61163957) has the molecular formula C11H20F3N3O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID61163957
Molecular FormulaC11H20F3N3O2S
Molecular Weight315.36 g/mol
Exact Mass315.12
IUPAC Name(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCC[C@H](N)C(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C11H20F3N3O2S/c1-16(2)9(18)6-17(7-11(12,13)14)10(19)8(15)4-5-20-3/h8H,4-7,15H2,1-3H3/t8-/m0/s1
InChIKeyOBXIACAFTJRLPH-QMMMGPOBSA-N
XLogP0.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 61164150
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)butanediamide
CID 60947251
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 61165462
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 61164154
(2S)-2-amino-N-methyl-4-methylsulfanyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 61165285
(2R)-2-amino-4-methylsulfanyl-N,N-dipropylbutanamide
CID 104906715
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61266021
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
(2S)-2-amino-N-(2,2-difluoroethyl)-N-methyl-4-methylsulfanylbutanamide
CID 103795919
2-amino-4-methylsulfanyl-N,N-bis(prop-2-enyl)butanamide
CID 76892115
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpentanamide
CID 54916217
2-[2-aminobutanoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 61163957) is (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCC[C@H](N)C(=O)N(CC(=O)N(C)C)CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OBXIACAFTJRLPH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20F3N3O2S/c1-16(2)9(18)6-17(7-11(12,13)14)10(19)8(15)4-5-20-3/h8H,4-7,15H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 315.36 g/mol, XLogP of 0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 61163957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).