3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid

C26H22N2O4 — CID 122178103

IUPAC3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C26H22N2O4/c29-17-24(19-8-2-1-3-9-19)28(16-18-7-6-11-21(13-18)26(31)32)25(30)22-14-20-10-4-5-12-23(20)27-15-22/h1-15,24,29H,16-17H2,(H,31,32)/t24-/m1/s1
InChIKeyKNVVWEOKVKEYLG-XMMPIXPASA-N
MW426.47 g/mol
LogP4.31
Rot. Bonds7

About 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid

3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid (PubChem CID 122178103) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
PubChem CID122178103
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C26H22N2O4/c29-17-24(19-8-2-1-3-9-19)28(16-18-7-6-11-21(13-18)26(31)32)25(30)22-14-20-10-4-5-12-23(20)27-15-22/h1-15,24,29H,16-17H2,(H,31,32)/t24-/m1/s1
InChIKeyKNVVWEOKVKEYLG-XMMPIXPASA-N
XLogP4.31
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid (CID 122178103) is 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid is O=C(O)c1cccc(CN(C(=O)c2cnc3ccccc3c2)[C@H](CO)c2ccccc2)c1.
What is the InChIKey of 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
The InChIKey is KNVVWEOKVKEYLG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22N2O4/c29-17-24(19-8-2-1-3-9-19)28(16-18-7-6-11-21(13-18)26(31)32)25(30)22-14-20-10-4-5-12-23(20)27-15-22/h1-15,24,29H,16-17H2,(H,31,32)/t24-/m1/s1.
What are the key properties of 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid?
3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid has a molecular weight of 426.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-2-hydroxy-1-phenylethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122178103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).