benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate

C27H34FNO6 — CID 138964424

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H34FNO6/c1-25(2,3)34-23(31)29(24(32)35-26(4,5)6)27(28,18-17-20-13-9-7-10-14-20)22(30)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3
InChIKeyWCHMPYIZVNIUJG-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.20
Rot. Bonds7

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate (PubChem CID 138964424) has the molecular formula C27H34FNO6 and a molecular weight of 487.57 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate
PubChem CID138964424
Molecular FormulaC27H34FNO6
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H34FNO6/c1-25(2,3)34-23(31)29(24(32)35-26(4,5)6)27(28,18-17-20-13-9-7-10-14-20)22(30)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3
InChIKeyWCHMPYIZVNIUJG-UHFFFAOYSA-N
XLogP6.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
O1-benzyl O2-tert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009563
Cbz-N-methyl-DL-phenylalanine
CID 282055
2-(Dimethylamino)-1-phenylethyl 3-phenylpropanoate
CID 3051497
N-tert-butoxycarbonylphenylalanine benzyl ester
CID 128332
benzyl (5S)-N,N-bis(tert-butoxycarbonyl)-5-(2,3-difluorophenyl)-6-nitro-D-norleucinate
CID 25034375
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
l-Leucine, N-methyl-N-benzyloxycarbonyl-, benzyl ester
CID 91699809
1-(Benzyloxy)-N,N,N-trimethyl-1-oxo-2-dodecanaminium bromide
CID 51059949
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964425
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-3-[(1S,2R)-2-methylcyclohexyl]propanoate
CID 138964426
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-prop-2-ynoxybutanoate
CID 138964427

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate (CID 138964424) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(F)(CCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate?
The InChIKey is WCHMPYIZVNIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO6/c1-25(2,3)34-23(31)29(24(32)35-26(4,5)6)27(28,18-17-20-13-9-7-10-14-20)22(30)33-19-21-15-11-8-12-16-21/h7-16H,17-19H2,1-6H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate has a molecular weight of 487.57 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-phenylbutanoate is sourced from PubChem (CID 138964424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).