tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate

C30H33FN2O6 — CID 86588818

IUPACtert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CN(Cc2ccccc2)C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H33FN2O6/c1-30(2,3)39-28(36)23-14-15-25(31)24(16-23)18-33(17-21-10-6-4-7-11-21)27(35)26(19-34)32-29(37)38-20-22-12-8-5-9-13-22/h4-16,26,34H,17-20H2,1-3H3,(H,32,37)/t26-/m1/s1
InChIKeyBHKXLPUUDKFLNR-AREMUKBSSA-N
MW536.60 g/mol
LogP4.60
Rot. Bonds10

About tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate

tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate (PubChem CID 86588818) has the molecular formula C30H33FN2O6 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate
PubChem CID86588818
Molecular FormulaC30H33FN2O6
Molecular Weight536.60 g/mol
Exact Mass536.23
IUPAC Nametert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CN(Cc2ccccc2)C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C30H33FN2O6/c1-30(2,3)39-28(36)23-14-15-25(31)24(16-23)18-33(17-21-10-6-4-7-11-21)27(35)26(19-34)32-29(37)38-20-22-12-8-5-9-13-22/h4-16,26,34H,17-20H2,1-3H3,(H,32,37)/t26-/m1/s1
InChIKeyBHKXLPUUDKFLNR-AREMUKBSSA-N
XLogP4.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 4-fluoro-3-[[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]methyl]benzoate
CID 54206805
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
benzyl-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]carbamic acid
CID 66879237
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
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
benzyl 2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoyl]amino]acetate
CID 54393598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate?
The IUPAC name of tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate (CID 86588818) is tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate?
The canonical SMILES for tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(F)c(CN(Cc2ccccc2)C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate?
The InChIKey is BHKXLPUUDKFLNR-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33FN2O6/c1-30(2,3)39-28(36)23-14-15-25(31)24(16-23)18-33(17-21-10-6-4-7-11-21)27(35)26(19-34)32-29(37)38-20-22-12-8-5-9-13-22/h4-16,26,34H,17-20H2,1-3H3,(H,32,37)/t26-/m1/s1.
What are the key properties of tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate?
tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate has a molecular weight of 536.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[benzyl-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 86588818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).