(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid

C27H26FNO4 — CID 171702896

IUPAC(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
SMILESO=C(N[C@H](CCCCc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26FNO4/c28-19-15-13-18(14-16-19)7-1-6-12-25(26(30)31)29-27(32)33-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,13-16,24-25H,1,6-7,12,17H2,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKeyGAQQXZZLZUXYCQ-RUZDIDTESA-N
MW447.51 g/mol
LogP5.53
Rot. Bonds9

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid (PubChem CID 171702896) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid.

Molecular Properties

Compound Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
PubChem CID171702896
Molecular FormulaC27H26FNO4
Molecular Weight447.51 g/mol
Exact Mass447.18
IUPAC Name(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid
SMILESO=C(N[C@H](CCCCc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26FNO4/c28-19-15-13-18(14-16-19)7-1-6-12-25(26(30)31)29-27(32)33-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,13-16,24-25H,1,6-7,12,17H2,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKeyGAQQXZZLZUXYCQ-RUZDIDTESA-N
XLogP5.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(4-fluorophenyl)pentanoic acid
CID 154726183
CID 155889976
CID 155889976
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(6-phenylhexanoylamino)hexanoic acid
CID 71530257
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-iodoheptanoic acid
CID 19604102
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
CID 131676586
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 118936086
(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid?
The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid (CID 171702896) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid.
What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid?
The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid is O=C(N[C@H](CCCCc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid?
The InChIKey is GAQQXZZLZUXYCQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26FNO4/c28-19-15-13-18(14-16-19)7-1-6-12-25(26(30)31)29-27(32)33-17-24-22-10-4-2-8-20(22)21-9-3-5-11-23(21)24/h2-5,8-11,13-16,24-25H,1,6-7,12,17H2,(H,29,32)(H,30,31)/t25-/m1/s1.
What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid?
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid has a molecular weight of 447.51 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(4-fluorophenyl)hexanoic acid is sourced from PubChem (CID 171702896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).