methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen

C26H28F6N2O6 — CID 158340514

IUPACmethyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(C)=O.COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(C)=O.[H][H]
InChIInChI=1S/C13H14F3NO3.C13H12F3NO3.H2/c2*1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14;/h4,6,9H,3,5H2,1-2H3,(H,17,18);4-6H,3H2,1-2H3,(H,17,18);1H/b;9-5-;/t9-;;/m1../s1
InChIKeyGRCJPHMNMNPSMC-GJHFQQCKSA-N
MW578.51 g/mol
LogP3.80
Rot. Bonds9

About methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen

methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen (PubChem CID 158340514) has the molecular formula C26H28F6N2O6 and a molecular weight of 578.51 g/mol. Its IUPAC name is methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen.

Molecular Properties

Compound Namemethyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen
PubChem CID158340514
Molecular FormulaC26H28F6N2O6
Molecular Weight578.51 g/mol
Exact Mass578.19
IUPAC Namemethyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen
SMILESCOC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(C)=O.COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(C)=O.[H][H]
InChIInChI=1S/C13H14F3NO3.C13H12F3NO3.H2/c2*1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14;/h4,6,9H,3,5H2,1-2H3,(H,17,18);4-6H,3H2,1-2H3,(H,17,18);1H/b;9-5-;/t9-;;/m1../s1
InChIKeyGRCJPHMNMNPSMC-GJHFQQCKSA-N
XLogP3.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen with MolForge

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
disodium;(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydride;methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid;oxido formate;hydrochloride
CID 159721234
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,4,5-trifluorophenyl)butanoate
CID 175036286
methyl (3R)-3-acetamidopentanoate
CID 11446607
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
methyl 4-(2,5-difluorophenyl)-3-(prop-2-enylamino)butanoate
CID 82351601
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl 4-(3,4-difluorophenyl)-3-(methylamino)butanoate
CID 82351619

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen?
The IUPAC name of methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen (CID 158340514) is methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen.
What is the SMILES notation for methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen?
The canonical SMILES for methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen is COC(=O)/C=C(/Cc1cc(F)c(F)cc1F)NC(C)=O.COC(=O)C[C@@H](Cc1cc(F)c(F)cc1F)NC(C)=O.[H][H].
What is the InChIKey of methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen?
The InChIKey is GRCJPHMNMNPSMC-GJHFQQCKSA-N. The full InChI is InChI=1S/C13H14F3NO3.C13H12F3NO3.H2/c2*1-7(18)17-9(5-13(19)20-2)3-8-4-11(15)12(16)6-10(8)14;/h4,6,9H,3,5H2,1-2H3,(H,17,18);4-6H,3H2,1-2H3,(H,17,18);1H/b;9-5-;/t9-;;/m1../s1.
What are the key properties of methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen?
methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen has a molecular weight of 578.51 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetamido-4-(2,4,5-trifluorophenyl)butanoate;methyl (Z)-3-acetamido-4-(2,4,5-trifluorophenyl)but-2-enoate;molecular hydrogen is sourced from PubChem (CID 158340514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).