dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

C22H28F3NO6 — CID 101069645

IUPACdimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=CC(C)(C)[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C22H28F3NO6/c1-7-20(3,4)21(30,19(29)32-6)13-16(17(27)31-5)26(18(28)22(23,24)25)14(2)15-11-9-8-10-12-15/h7-12,14,16,30H,1,13H2,2-6H3/t14-,16+,21-/m1/s1
InChIKeyBQKMPJWLASSZQN-IVZHQMGZSA-N
MW459.46 g/mol
LogP3.19
Rot. Bonds9

About dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 101069645) has the molecular formula C22H28F3NO6 and a molecular weight of 459.46 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID101069645
Molecular FormulaC22H28F3NO6
Molecular Weight459.46 g/mol
Exact Mass459.19
IUPAC Namedimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=CC(C)(C)[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC
InChIInChI=1S/C22H28F3NO6/c1-7-20(3,4)21(30,19(29)32-6)13-16(17(27)31-5)26(18(28)22(23,24)25)14(2)15-11-9-8-10-12-15/h7-12,14,16,30H,1,13H2,2-6H3/t14-,16+,21-/m1/s1
InChIKeyBQKMPJWLASSZQN-IVZHQMGZSA-N
XLogP3.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.19
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,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639
methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
CID 88975908
methyl 2-methyl-2-(1-phenylethyl)but-3-enoate
CID 174886217
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
N,N-bis[(1R)-1-phenylethyl]prop-2-enamide
CID 12031722
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
dimethyl 2-methyl-2-(5-phenylpent-1-en-3-yl)propanedioate
CID 23661395
methyl N-(2-ethenoxyethyl)-N-(1-phenylethyl)carbamate
CID 154113841
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxy-3-phenylpropyl]pent-4-enoate
CID 101412852
2,2-difluoro-N,N'-dimethyl-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]propanediamide
CID 7310648

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 101069645) is dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is C=CC(C)(C)[C@@](O)(C[C@@H](C(=O)OC)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is BQKMPJWLASSZQN-IVZHQMGZSA-N. The full InChI is InChI=1S/C22H28F3NO6/c1-7-20(3,4)21(30,19(29)32-6)13-16(17(27)31-5)26(18(28)22(23,24)25)14(2)15-11-9-8-10-12-15/h7-12,14,16,30H,1,13H2,2-6H3/t14-,16+,21-/m1/s1.
What are the key properties of dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 459.46 g/mol, XLogP of 3.19, 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-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 101069645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).