dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate

C24H26F3NO6 — CID 101069637

IUPACdimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
SMILESC=CC[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C24H26F3NO6/c1-5-13-23(32,22(31)34-4)14-19(20(29)33-3)28(21(30)24(25,26)27)15(2)17-12-8-10-16-9-6-7-11-18(16)17/h5-12,15,19,32H,1,13-14H2,2-4H3/t15-,19+,23+/m1/s1
InChIKeyGPPLSODDLOWPQA-VVWXKSFDSA-N
MW481.47 g/mol
LogP3.70
Rot. Bonds9

About dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate

dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate (PubChem CID 101069637) has the molecular formula C24H26F3NO6 and a molecular weight of 481.47 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
PubChem CID101069637
Molecular FormulaC24H26F3NO6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Namedimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
SMILESC=CC[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC
InChIInChI=1S/C24H26F3NO6/c1-5-13-23(32,22(31)34-4)14-19(20(29)33-3)28(21(30)24(25,26)27)15(2)17-12-8-10-16-9-6-7-11-18(16)17/h5-12,15,19,32H,1,13-14H2,2-4H3/t15-,19+,23+/m1/s1
InChIKeyGPPLSODDLOWPQA-VVWXKSFDSA-N
XLogP3.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2S)-2-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 11282084
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate
CID 11249940
(4R,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid
CID 11374924
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 11785462
dimethyl (2R)-2-[[(1S)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-4-oxopentanedioate
CID 101061214
methyl (2R,4S)-2-(2-ethoxy-2-oxoethyl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061222
methyl (2R,4S)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-5-oxooxolane-2-carboxylate
CID 101061225
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069636
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069638
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639
trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
CID 101069640
trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
CID 101069641

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-prop-2-enylpentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate (CID 101069637) is dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate is C=CC[C@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1cccc2ccccc12)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate?
The InChIKey is GPPLSODDLOWPQA-VVWXKSFDSA-N. The full InChI is InChI=1S/C24H26F3NO6/c1-5-13-23(32,22(31)34-4)14-19(20(29)33-3)28(21(30)24(25,26)27)15(2)17-12-8-10-16-9-6-7-11-18(16)17/h5-12,15,19,32H,1,13-14H2,2-4H3/t15-,19+,23+/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-prop-2-enylpentanedioate?
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate has a molecular weight of 481.47 g/mol, XLogP of 3.70, 9 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-prop-2-enylpentanedioate is sourced from PubChem (CID 101069637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).