(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid

C28H19F20NO4 — CID 11216602

IUPAC(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccc(CCC(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)cc1
InChIInChI=1S/C28H19F20NO4/c29-16-7-5-14(6-8-16)11-17(18(50)51)49-19(52)53-12-15-3-1-13(2-4-15)9-10-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)48/h1-8,17H,9-12H2,(H,49,52)(H,50,51)/t17-/m0/s1
InChIKeyHFPQMPJUMGUFOS-KRWDZBQOSA-N
MW813.42 g/mol
LogP9.33
Rot. Bonds16

About (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid

(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid (PubChem CID 11216602) has the molecular formula C28H19F20NO4 and a molecular weight of 813.42 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid
PubChem CID11216602
Molecular FormulaC28H19F20NO4
Molecular Weight813.42 g/mol
Exact Mass813.10
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccc(CCC(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)cc1
InChIInChI=1S/C28H19F20NO4/c29-16-7-5-14(6-8-16)11-17(18(50)51)49-19(52)53-12-15-3-1-13(2-4-15)9-10-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)48/h1-8,17H,9-12H2,(H,49,52)(H,50,51)/t17-/m0/s1
InChIKeyHFPQMPJUMGUFOS-KRWDZBQOSA-N
XLogP9.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.42
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(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
benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-oxo-1-phenylundecan-2-yl]carbamate
CID 11643068
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
benzyl N-[(2S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)undecan-2-yl]carbamate
CID 11707866
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
2-[[3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 134540585
(2S)-2-[[(2S)-3-(4-aminophenyl)-2-[(4-bromophenyl)methoxycarbonylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 134540582
benzyl N-[(2S,3S)-6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoro-3-hydroxy-1-phenylundecan-2-yl]carbamate
CID 87637584
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid (CID 11216602) is (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccc(CCC(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)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid?
The InChIKey is HFPQMPJUMGUFOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H19F20NO4/c29-16-7-5-14(6-8-16)11-17(18(50)51)49-19(52)53-12-15-3-1-13(2-4-15)9-10-20(30,31)21(32,33)22(34,35)23(36,37)24(38,39)25(40,41)26(42,43)27(44,45)28(46,47)48/h1-8,17H,9-12H2,(H,49,52)(H,50,51)/t17-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid?
(2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid has a molecular weight of 813.42 g/mol, XLogP of 9.33, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)phenyl]methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 11216602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).