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

C23H34FNO6 — CID 138963423

IUPACtert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO6/c1-21(2,3)29-18(26)17(14-15-12-10-11-13-16(15)24)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3
InChIKeyUDJUWTAYWYFUQL-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.25
Rot. Bonds4

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

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate (PubChem CID 138963423) has the molecular formula C23H34FNO6 and a molecular weight of 439.52 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
PubChem CID138963423
Molecular FormulaC23H34FNO6
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Nametert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H34FNO6/c1-21(2,3)29-18(26)17(14-15-12-10-11-13-16(15)24)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3
InChIKeyUDJUWTAYWYFUQL-UHFFFAOYSA-N
XLogP5.25
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.25
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

(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoate
CID 71455803
Phenylalanine betaine
CID 16745393
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
N-(tert-Butoxycarbonyl)-4-fluoro-L-phenylalanine
CID 7020910
Boc-L-phenylalanine methyl ester
CID 9882138
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2S)-2-[methyl-[(2S)-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(oct-7-enoyl)amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 46237702
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[hept-6-enoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]propanoyl]-methylamino]-3-phenylpropanoate
CID 46237827
Boc-N-Me-Phe-OH
CID 7010602
3,5-Difluoro-L-phenylalanine, N-BOC protected
CID 2779009
2-{[(Tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
CID 5240609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate (CID 138963423) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccccc1F)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-(2-fluorophenyl)propanoate?
The InChIKey is UDJUWTAYWYFUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO6/c1-21(2,3)29-18(26)17(14-15-12-10-11-13-16(15)24)25(19(27)30-22(4,5)6)20(28)31-23(7,8)9/h10-13,17H,14H2,1-9H3.
What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate?
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate has a molecular weight of 439.52 g/mol, XLogP of 5.25, 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-(2-fluorophenyl)propanoate is sourced from PubChem (CID 138963423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).