dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

C27H34F3NO8 — CID 101246820

IUPACdimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=C(/C=C\[C@H]1COC(C)(C)O1)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/C27H34F3NO8/c1-17(12-13-20-16-38-25(3,4)39-20)14-26(35,24(34)37-6)15-21(22(32)36-5)31(23(33)27(28,29)30)18(2)19-10-8-7-9-11-19/h7-13,18,20-21,35H,1,14-16H2,2-6H3/b13-12-/t18-,20+,21+,26+/m1/s1
InChIKeyUHKWWMPEWIKZOF-LNUXEVASSA-N
MW557.56 g/mol
LogP3.63
Rot. Bonds11

About dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 101246820) has the molecular formula C27H34F3NO8 and a molecular weight of 557.56 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID101246820
Molecular FormulaC27H34F3NO8
Molecular Weight557.56 g/mol
Exact Mass557.22
IUPAC Namedimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESC=C(/C=C\[C@H]1COC(C)(C)O1)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/C27H34F3NO8/c1-17(12-13-20-16-38-25(3,4)39-20)14-26(35,24(34)37-6)15-21(22(32)36-5)31(23(33)27(28,29)30)18(2)19-10-8-7-9-11-19/h7-13,18,20-21,35H,1,14-16H2,2-6H3/b13-12-/t18-,20+,21+,26+/m1/s1
InChIKeyUHKWWMPEWIKZOF-LNUXEVASSA-N
XLogP3.63
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate with MolForge

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Related Compounds

dimethyl (2S,4S)-2-[(Z)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 134972311
(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 (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
trimethyl (1S,3S)-3-hydroxy-1-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]hex-5-ene-1,3,5-tricarboxylate
CID 101069640
(4S,6S)-4-hydroxy-7-methoxy-4-methoxycarbonyl-2-methylidene-7-oxo-6-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]heptanoic acid
CID 101069642
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069645
dimethyl (2S,4S)-2-hydroxy-2-(2-methylprop-2-enyl)-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069647
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-prop-2-enylpentanedioate
CID 101069649
tert-butyl (2R,3S)-3-[but-3-enyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoate
CID 101796467

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 101246820) is dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is C=C(/C=C\[C@H]1COC(C)(C)O1)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-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is UHKWWMPEWIKZOF-LNUXEVASSA-N. The full InChI is InChI=1S/C27H34F3NO8/c1-17(12-13-20-16-38-25(3,4)39-20)14-26(35,24(34)37-6)15-21(22(32)36-5)31(23(33)27(28,29)30)18(2)19-10-8-7-9-11-19/h7-13,18,20-21,35H,1,14-16H2,2-6H3/b13-12-/t18-,20+,21+,26+/m1/s1.
What are the key properties of dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 557.56 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-[(Z)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenebut-3-enyl]-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 101246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).