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

C27H22N2O4 — CID 59859645

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1cnc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyHZZZBOUYIXBVNP-VWLOTQADSA-N
MW438.48 g/mol
LogP4.77
Rot. Bonds6

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid (PubChem CID 59859645) 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-3-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid
PubChem CID59859645
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid
SMILESO=C(N[C@@H](Cc1cnc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyHZZZBOUYIXBVNP-VWLOTQADSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid (CID 59859645) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid is O=C(N[C@@H](Cc1cnc2ccccc2c1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid?
The InChIKey is HZZZBOUYIXBVNP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-ylpropanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-3-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-3-ylpropanoic acid is sourced from PubChem (CID 59859645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).