tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate

C23H20F19NO3 — CID 11527754

IUPACtert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H20F19NO3/c1-14(2,3)46-13(45)12(8-10-4-6-11(44)7-5-10)43-9-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)42/h4-7,12,43-44H,8-9H2,1-3H3/t12-/m0/s1
InChIKeySGUPUKAOWJQHRP-LBPRGKRZSA-N
MW719.38 g/mol
LogP7.88
Rot. Bonds13

About tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate (PubChem CID 11527754) has the molecular formula C23H20F19NO3 and a molecular weight of 719.38 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
PubChem CID11527754
Molecular FormulaC23H20F19NO3
Molecular Weight719.38 g/mol
Exact Mass719.11
IUPAC Nametert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H20F19NO3/c1-14(2,3)46-13(45)12(8-10-4-6-11(44)7-5-10)43-9-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)42/h4-7,12,43-44H,8-9H2,1-3H3/t12-/m0/s1
InChIKeySGUPUKAOWJQHRP-LBPRGKRZSA-N
XLogP7.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.38
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
tert-butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 139986804
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
(2S)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 10963761
methyl (2R)-3-[[(2S)-3-(4-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylidenepropanoate
CID 100959148
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
CID 123427094
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
tert-butyl 2-amino-3-(4-hydroxyphenyl)propanoate;bis(tert-butyl 3-(4-ethoxycarbonyloxyphenyl)-2-(ethylamino)propanoate)
CID 158052299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate (CID 11527754) is tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(O)cc1)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate?
The InChIKey is SGUPUKAOWJQHRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20F19NO3/c1-14(2,3)46-13(45)12(8-10-4-6-11(44)7-5-10)43-9-15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)22(38,39)23(40,41)42/h4-7,12,43-44H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate?
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate has a molecular weight of 719.38 g/mol, XLogP of 7.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecylamino)propanoate is sourced from PubChem (CID 11527754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).