tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate

C25H29F2NO4 — CID 157447097

IUPACtert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C25H29F2NO4/c1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26/h5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31)/t16-/m1/s1
InChIKeyBSISRYMXNJNELH-MRXNPFEDSA-N
MW445.51 g/mol
LogP5.08
Rot. Bonds9

About tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate

tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate (PubChem CID 157447097) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate
PubChem CID157447097
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Nametert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate
SMILESC[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C25H29F2NO4/c1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26/h5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31)/t16-/m1/s1
InChIKeyBSISRYMXNJNELH-MRXNPFEDSA-N
XLogP5.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid
CID 159696763
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 129047852
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954
[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 170356035
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(4-phenylphenyl)methyl]butanoyl]amino]butanoic acid
CID 59607550
ethane;[2-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-2-oxoethyl]azanium
CID 145297202
benzyl (3R)-3-methyl-4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 158977927
N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide
CID 129048290
tert-butyl [5-(2-fluorophenyl)-5-oxopentyl] carbonate
CID 175538426
tert-butyl 2-[(2-fluoro-4-phenylbenzoyl)amino]acetate
CID 169197777

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate (CID 157447097) is tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate is C[C@H](CC(=O)OC(C)(C)C)C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.
What is the InChIKey of tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate?
The InChIKey is BSISRYMXNJNELH-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-16(14-23(30)32-25(2,3)4)24(31)28-13-7-10-22(29)19-15-17(11-12-21(19)27)18-8-5-6-9-20(18)26/h5-6,8-9,11-12,15-16H,7,10,13-14H2,1-4H3,(H,28,31)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate?
tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate has a molecular weight of 445.51 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 157447097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).