methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate

C23H31BrFNO7 — CID 146165390

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC(=O)c1cc(F)ccc1Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31BrFNO7/c1-22(2,3)32-20(29)26(21(30)33-23(4,5)6)17(19(28)31-7)9-8-10-18(27)15-13-14(25)11-12-16(15)24/h11-13,17H,8-10H2,1-7H3/t17-/m0/s1
InChIKeyVSYBIKSMASWNPM-KRWDZBQOSA-N
MW532.40 g/mol
LogP5.66
Rot. Bonds7

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate (PubChem CID 146165390) has the molecular formula C23H31BrFNO7 and a molecular weight of 532.40 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
PubChem CID146165390
Molecular FormulaC23H31BrFNO7
Molecular Weight532.40 g/mol
Exact Mass531.13
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate
SMILESCOC(=O)[C@H](CCCC(=O)c1cc(F)ccc1Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H31BrFNO7/c1-22(2,3)32-20(29)26(21(30)33-23(4,5)6)17(19(28)31-7)9-8-10-18(27)15-13-14(25)11-12-16(15)24/h11-13,17H,8-10H2,1-7H3/t17-/m0/s1
InChIKeyVSYBIKSMASWNPM-KRWDZBQOSA-N
XLogP5.66
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.40
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate with MolForge

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Related Compounds

Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 57816568
Methyl 3-bromo-N-(tert-butoxycarbonyl)-6-fluoro-N-methyl-L-phenylalaninate
CID 67186122
2-[Acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3,4-difluorophenyl)-6-oxohexanoic acid
CID 67461443
2-O-[2-(4-bromo-3-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 67496187
2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 68352716
Methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
2-O-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] 1-O-tert-butyl 5-methylpyrrolidine-1,2-dicarboxylate
CID 77466274
methyl (R)-2-tert-butoxycarbonylamino-6-(4-fluorophenyl)-6-oxohexanoate
CID 86633288
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoate
CID 122635994
1-O-tert-butyl 2-O-methyl (2S)-4-(4-bromo-2-fluorobenzoyl)pyrrolidine-1,2-dicarboxylate
CID 137540504

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate (CID 146165390) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate is COC(=O)[C@H](CCCC(=O)c1cc(F)ccc1Br)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate?
The InChIKey is VSYBIKSMASWNPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31BrFNO7/c1-22(2,3)32-20(29)26(21(30)33-23(4,5)6)17(19(28)31-7)9-8-10-18(27)15-13-14(25)11-12-16(15)24/h11-13,17H,8-10H2,1-7H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate has a molecular weight of 532.40 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-bromo-5-fluorophenyl)-6-oxohexanoate is sourced from PubChem (CID 146165390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).