tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate

C21H29BrFNO4 — CID 146927112

IUPACtert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrFNO4/c1-6-13(2)17(20(27)24-12-19(26)28-21(3,4)5)11-16(25)9-14-7-8-15(22)10-18(14)23/h7-8,10,13,17H,6,9,11-12H2,1-5H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyAEHGHOCDTJTAMR-GUYCJALGSA-N
MW458.37 g/mol
LogP4.21
Rot. Bonds9

About tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate

tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate (PubChem CID 146927112) has the molecular formula C21H29BrFNO4 and a molecular weight of 458.37 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
PubChem CID146927112
Molecular FormulaC21H29BrFNO4
Molecular Weight458.37 g/mol
Exact Mass457.13
IUPAC Nametert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C21H29BrFNO4/c1-6-13(2)17(20(27)24-12-19(26)28-21(3,4)5)11-16(25)9-14-7-8-15(22)10-18(14)23/h7-8,10,13,17H,6,9,11-12H2,1-5H3,(H,24,27)/t13-,17-/m0/s1
InChIKeyAEHGHOCDTJTAMR-GUYCJALGSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
CID 154969131
2-[[(2S)-5-(4-bromophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetic acid
CID 148880465
2-benzyl-5-(4-bromo-2-fluorophenyl)-4-oxo-N-(2-oxopropyl)pentanamide
CID 161208780
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methylamino]propan-2-yl]carbamate
CID 107247377
methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
CID 71526287
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate (CID 146927112) is tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate is CC[C@H](C)[C@H](CC(=O)Cc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate?
The InChIKey is AEHGHOCDTJTAMR-GUYCJALGSA-N. The full InChI is InChI=1S/C21H29BrFNO4/c1-6-13(2)17(20(27)24-12-19(26)28-21(3,4)5)11-16(25)9-14-7-8-15(22)10-18(14)23/h7-8,10,13,17H,6,9,11-12H2,1-5H3,(H,24,27)/t13-,17-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate has a molecular weight of 458.37 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate is sourced from PubChem (CID 146927112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).