tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

C23H27F2N3O4 — CID 129047852

IUPACtert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C23H27F2N3O4/c1-14(28-22(31)32-23(2,3)4)20(29)26-11-12-27-21(30)17-13-15(9-10-19(17)25)16-7-5-6-8-18(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyQYIVTFABPVZQEE-AWEZNQCLSA-N
MW447.48 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 129047852) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
PubChem CID129047852
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C23H27F2N3O4/c1-14(28-22(31)32-23(2,3)4)20(29)26-11-12-27-21(30)17-13-15(9-10-19(17)25)16-7-5-6-8-18(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t14-/m0/s1
InChIKeyQYIVTFABPVZQEE-AWEZNQCLSA-N
XLogP3.39
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate
CID 157447097
[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
ethane;[2-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-2-oxoethyl]azanium
CID 145297202
tert-butyl N-[1-[2-[(4-hydroxybenzoyl)amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55869614
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl 5-(2-fluorophenyl)-2-hydroxybenzoate
CID 174729954
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
tert-butyl N-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethyl]carbamate
CID 90739985
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamate
CID 167024032
tert-butyl N-[1-[[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 163242479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate (CID 129047852) is tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is QYIVTFABPVZQEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-14(28-22(31)32-23(2,3)4)20(29)26-11-12-27-21(30)17-13-15(9-10-19(17)25)16-7-5-6-8-18(16)24/h5-10,13-14H,11-12H2,1-4H3,(H,26,29)(H,27,30)(H,28,31)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 447.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 129047852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).