(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid

C27H22N2O4 — CID 139209026

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1cccc2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)24(15-18-8-5-7-17-9-6-14-28-25(17)18)29-27(32)33-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-14,23-24H,15-16H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyZIORCNUVLSWSIF-DEOSSOPVSA-N
MW438.48 g/mol
LogP4.77
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid (PubChem CID 139209026) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid
PubChem CID139209026
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1cccc2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)24(15-18-8-5-7-17-9-6-14-28-25(17)18)29-27(32)33-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-14,23-24H,15-16H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyZIORCNUVLSWSIF-DEOSSOPVSA-N
XLogP4.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
(2S)-3-(2,3-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 73013289
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-[2-(dimethylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882591
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-propan-2-ylphenyl)propanoic acid
CID 155128057
3-(4-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882113
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-methyl-3-(trifluoromethyl)phenyl]propanoic acid
CID 170882122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid (CID 139209026) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid is O=C(N[C@@H](Cc1cccc2cccnc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid?
The InChIKey is ZIORCNUVLSWSIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26(31)24(15-18-8-5-7-17-9-6-14-28-25(17)18)29-27(32)33-16-23-21-12-3-1-10-19(21)20-11-2-4-13-22(20)23/h1-14,23-24H,15-16H2,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid has a molecular weight of 438.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid is sourced from PubChem (CID 139209026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).