dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate

C30H30F3NO6 — CID 101069639

IUPACdimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
SMILESC=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)c1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-19(21-11-6-5-7-12-21)17-29(38,28(37)40-4)18-25(26(35)39-3)34(27(36)30(31,32)33)20(2)23-16-10-14-22-13-8-9-15-24(22)23/h5-16,20,25,38H,1,17-18H2,2-4H3/t20-,25+,29+/m1/s1
InChIKeyUEQFESHYLRJURW-RFXFAHINSA-N
MW557.57 g/mol
LogP5.23
Rot. Bonds10

About dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate

dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate (PubChem CID 101069639) has the molecular formula C30H30F3NO6 and a molecular weight of 557.57 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
PubChem CID101069639
Molecular FormulaC30H30F3NO6
Molecular Weight557.57 g/mol
Exact Mass557.20
IUPAC Namedimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
SMILESC=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)c1ccccc1
InChIInChI=1S/C30H30F3NO6/c1-19(21-11-6-5-7-12-21)17-29(38,28(37)40-4)18-25(26(35)39-3)34(27(36)30(31,32)33)20(2)23-16-10-14-22-13-8-9-15-24(22)23/h5-16,20,25,38H,1,17-18H2,2-4H3/t20-,25+,29+/m1/s1
InChIKeyUEQFESHYLRJURW-RFXFAHINSA-N
XLogP5.23
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069645
methyl 2-hydroxy-2-methyl-4-phenylpent-4-enoate
CID 102353733
methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
CID 88975908
[(1R)-2-methoxy-1-naphthalen-1-yl-2-oxoethyl]azanium
CID 7315729
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163
methyl 3,3,3-trichloro-2-naphthalen-1-ylpropanoate
CID 174899487
3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
dimethyl 2-[(1S)-1-naphthalen-1-ylprop-2-enyl]propanedioate
CID 11001003
methyl (2S)-2-amino-2-naphthalen-1-ylacetate;hydrochloride
CID 171212058
methyl 3-benzamido-4-methyl-2-naphthalen-1-ylpentanoate
CID 44890614
ethyl 2-hydroxy-2-methyl-3-naphthalen-1-ylbutanoate
CID 79298470

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate (CID 101069639) is dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate is C=C(C[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
The InChIKey is UEQFESHYLRJURW-RFXFAHINSA-N. The full InChI is InChI=1S/C30H30F3NO6/c1-19(21-11-6-5-7-12-21)17-29(38,28(37)40-4)18-25(26(35)39-3)34(27(36)30(31,32)33)20(2)23-16-10-14-22-13-8-9-15-24(22)23/h5-16,20,25,38H,1,17-18H2,2-4H3/t20-,25+,29+/m1/s1.
What are the key properties of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate?
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate has a molecular weight of 557.57 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate is sourced from PubChem (CID 101069639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).