tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate

C24H29FN2O6 — CID 54206805

IUPACtert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29FN2O6/c1-24(2,3)33-22(30)17-10-11-19(25)18(12-17)13-27(4)21(29)20(14-28)26-23(31)32-15-16-8-6-5-7-9-16/h5-12,20,28H,13-15H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyPTBDMEXZPVAYFA-FQEVSTJZSA-N
MW460.50 g/mol
LogP3.03
Rot. Bonds8

About tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate

tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate (PubChem CID 54206805) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
PubChem CID54206805
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Nametert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
SMILESCN(Cc1cc(C(=O)OC(C)(C)C)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C24H29FN2O6/c1-24(2,3)33-22(30)17-10-11-19(25)18(12-17)13-27(4)21(29)20(14-28)26-23(31)32-15-16-8-6-5-7-9-16/h5-12,20,28H,13-15H2,1-4H3,(H,26,31)/t20-/m0/s1
InChIKeyPTBDMEXZPVAYFA-FQEVSTJZSA-N
XLogP3.03
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate
CID 86588818
tert-butyl 4-fluoro-3-[[methyl-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]benzoate
CID 86588819
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl N-[(2S)-1-[[(2S)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 11753771
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
tert-butyl 4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)butanoate
CID 155695245
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate (CID 54206805) is tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate is CN(Cc1cc(C(=O)OC(C)(C)C)ccc1F)C(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate?
The InChIKey is PTBDMEXZPVAYFA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-24(2,3)33-22(30)17-10-11-19(25)18(12-17)13-27(4)21(29)20(14-28)26-23(31)32-15-16-8-6-5-7-9-16/h5-12,20,28H,13-15H2,1-4H3,(H,26,31)/t20-/m0/s1.
What are the key properties of tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate?
tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate has a molecular weight of 460.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 54206805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).