sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate

C29H21FN3NaO4 — CID 71474171

IUPACsodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)[O-])c1ccc2ccccc2n1.[Na+]
InChIInChI=1S/C29H22FN3O4.Na/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25;/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1
InChIKeyKGZGMOFDZSCICN-YCBFMBTMSA-M
MW517.49 g/mol
LogP0.60
Rot. Bonds8

About sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate

sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate (PubChem CID 71474171) has the molecular formula C29H21FN3NaO4 and a molecular weight of 517.49 g/mol. Its IUPAC name is sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate.

Molecular Properties

Compound Namesodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate
PubChem CID71474171
Molecular FormulaC29H21FN3NaO4
Molecular Weight517.49 g/mol
Exact Mass517.14
IUPAC Namesodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)[O-])c1ccc2ccccc2n1.[Na+]
InChIInChI=1S/C29H22FN3O4.Na/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25;/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1
InChIKeyKGZGMOFDZSCICN-YCBFMBTMSA-M
XLogP0.60
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate?
The IUPAC name of sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate (CID 71474171) is sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate.
What is the SMILES notation for sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate?
The canonical SMILES for sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate is O=C(N[C@@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)[O-])c1ccc2ccccc2n1.[Na+].
What is the InChIKey of sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate?
The InChIKey is KGZGMOFDZSCICN-YCBFMBTMSA-M. The full InChI is InChI=1S/C29H22FN3O4.Na/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25;/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36);/q;+1/p-1/t27-;/m0./s1.
What are the key properties of sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate?
sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate has a molecular weight of 517.49 g/mol, XLogP of 0.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoate is sourced from PubChem (CID 71474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).