methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate

C20H22F3NO3 — CID 87785140

IUPACmethyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccc2ccccc2c1)C(=O)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-13(2)10-17(18(25)27-3)24(19(26)20(21,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3/t17-/m0/s1
InChIKeyOQOALNVHGJXLEV-KRWDZBQOSA-N
MW381.39 g/mol
LogP4.32
Rot. Bonds6

About methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 87785140) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID87785140
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namemethyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccc2ccccc2c1)C(=O)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-13(2)10-17(18(25)27-3)24(19(26)20(21,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3/t17-/m0/s1
InChIKeyOQOALNVHGJXLEV-KRWDZBQOSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate (CID 87785140) is methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)N(Cc1ccc2ccccc2c1)C(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is OQOALNVHGJXLEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-13(2)10-17(18(25)27-3)24(19(26)20(21,22)23)12-14-8-9-15-6-4-5-7-16(15)11-14/h4-9,11,13,17H,10,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 381.39 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[naphthalen-2-ylmethyl-(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 87785140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).