(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide

C20H28F3N3O3 — CID 18666371

IUPAC(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(C(F)(F)F)cc1)CC(N)=O)C(N)=O
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)16(17(25)28)26-18(29)13(11-15(24)27)6-4-5-12-7-9-14(10-8-12)20(21,22)23/h7-10,13,16H,4-6,11H2,1-3H3,(H2,24,27)(H2,25,28)(H,26,29)/t13-,16-/m1/s1
InChIKeyHOZPECSWPSIQSB-CZUORRHYSA-N
MW415.46 g/mol
LogP2.54
Rot. Bonds9

About (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide

(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide (PubChem CID 18666371) has the molecular formula C20H28F3N3O3 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide
PubChem CID18666371
Molecular FormulaC20H28F3N3O3
Molecular Weight415.46 g/mol
Exact Mass415.21
IUPAC Name(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(C(F)(F)F)cc1)CC(N)=O)C(N)=O
InChIInChI=1S/C20H28F3N3O3/c1-19(2,3)16(17(25)28)26-18(29)13(11-15(24)27)6-4-5-12-7-9-14(10-8-12)20(21,22)23/h7-10,13,16H,4-6,11H2,1-3H3,(H2,24,27)(H2,25,28)(H,26,29)/t13-,16-/m1/s1
InChIKeyHOZPECSWPSIQSB-CZUORRHYSA-N
XLogP2.54
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
CID 54075386
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
(2R)-N-benzhydryl-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 141017651
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
3-[[1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018149
(2R,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-[3-(trifluoromethyl)phenyl]phenyl]hexanoic acid
CID 135553896
2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 46209743
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(4-chlorophenyl)propyl]-N-hydroxybutanediamide
CID 57195500
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
CID 141017676
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide (CID 18666371) is (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide is CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccc(C(F)(F)F)cc1)CC(N)=O)C(N)=O.
What is the InChIKey of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide?
The InChIKey is HOZPECSWPSIQSB-CZUORRHYSA-N. The full InChI is InChI=1S/C20H28F3N3O3/c1-19(2,3)16(17(25)28)26-18(29)13(11-15(24)27)6-4-5-12-7-9-14(10-8-12)20(21,22)23/h7-10,13,16H,4-6,11H2,1-3H3,(H2,24,27)(H2,25,28)(H,26,29)/t13-,16-/m1/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide?
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide has a molecular weight of 415.46 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(trifluoromethyl)phenyl]propyl]butanediamide is sourced from PubChem (CID 18666371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).