(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

C27H20F17NO5 — CID 10963761

IUPAC(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
SMILESO=C(N[C@@H](Cc1ccc(O)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)F)cc1
InChIInChI=1S/C27H20F17NO5/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-9-13-1-3-15(4-2-13)12-50-19(49)45-17(18(47)48)11-14-5-7-16(46)8-6-14/h1-8,17,46H,9-12H2,(H,45,49)(H,47,48)/t17-/m0/s1
InChIKeyLGWYFVMWTVOLGE-KRWDZBQOSA-N
MW761.42 g/mol
LogP8.26
Rot. Bonds15

About (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

(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 (PubChem CID 10963761) has the molecular formula C27H20F17NO5 and a molecular weight of 761.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10963761
Molecular FormulaC27H20F17NO5
Molecular Weight761.42 g/mol
Exact Mass761.11
IUPAC Name(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
SMILESO=C(N[C@@H](Cc1ccc(O)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)F)cc1
InChIInChI=1S/C27H20F17NO5/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-9-13-1-3-15(4-2-13)12-50-19(49)45-17(18(47)48)11-14-5-7-16(46)8-6-14/h1-8,17,46H,9-12H2,(H,45,49)(H,47,48)/t17-/m0/s1
InChIKeyLGWYFVMWTVOLGE-KRWDZBQOSA-N
XLogP8.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.42
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(3S)-2-benzyl-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70524923
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
(4S)-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 58915993
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@@H](Cc1ccc(O)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)F)cc1.
What is the InChIKey of (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?
The InChIKey is LGWYFVMWTVOLGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H20F17NO5/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-9-13-1-3-15(4-2-13)12-50-19(49)45-17(18(47)48)11-14-5-7-16(46)8-6-14/h1-8,17,46H,9-12H2,(H,45,49)(H,47,48)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 761.42 g/mol, XLogP of 8.26, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10963761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).