tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate

C23H33BrFNO6 — CID 122635994

IUPACtert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(Br)cc1F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrFNO6/c1-21(2,3)30-18(27)17(12-14-10-11-15(24)13-16(14)25)26(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h10-11,13,17H,12H2,1-9H3
InChIKeyVROOXSOJOPQISV-UHFFFAOYSA-N
MW518.42 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate (PubChem CID 122635994) has the molecular formula C23H33BrFNO6 and a molecular weight of 518.42 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate
PubChem CID122635994
Molecular FormulaC23H33BrFNO6
Molecular Weight518.42 g/mol
Exact Mass517.15
IUPAC Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(Br)cc1F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33BrFNO6/c1-21(2,3)30-18(27)17(12-14-10-11-15(24)13-16(14)25)26(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h10-11,13,17H,12H2,1-9H3
InChIKeyVROOXSOJOPQISV-UHFFFAOYSA-N
XLogP6.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.42
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 2734477
3-(4-Bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 12140177
tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628238
(2R)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
CID 7020327
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
CID 146165390
Methyl 4-(4-bromo-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 164674138
Tert-butyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 73758860
(s)-N-(3-bromopropyl)-N-(t-butoxycarbonyl)-phenylalaninate ethyl ester
CID 11327443
ethyl (2S)-2-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11406914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate (CID 122635994) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(Br)cc1F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate?
The InChIKey is VROOXSOJOPQISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrFNO6/c1-21(2,3)30-18(27)17(12-14-10-11-15(24)13-16(14)25)26(19(28)31-22(4,5)6)20(29)32-23(7,8)9/h10-11,13,17H,12H2,1-9H3.
What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate?
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate has a molecular weight of 518.42 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate is sourced from PubChem (CID 122635994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).