(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid

C22H20N2O4 — CID 90094256

IUPAC(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C22H20N2O4/c1-15-7-5-6-10-18(15)19(13-21(25)26)24-22(27)16-11-12-20(23-14-16)28-17-8-3-2-4-9-17/h2-12,14,19H,13H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyZNDDROHDZJZKGX-IBGZPJMESA-N
MW376.41 g/mol
LogP4.13
Rot. Bonds7

About (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid

(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid (PubChem CID 90094256) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
PubChem CID90094256
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C22H20N2O4/c1-15-7-5-6-10-18(15)19(13-21(25)26)24-22(27)16-11-12-20(23-14-16)28-17-8-3-2-4-9-17/h2-12,14,19H,13H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyZNDDROHDZJZKGX-IBGZPJMESA-N
XLogP4.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid (CID 90094256) is (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is ZNDDROHDZJZKGX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-7-5-6-10-18(15)19(13-21(25)26)24-22(27)16-11-12-20(23-14-16)28-17-8-3-2-4-9-17/h2-12,14,19H,13H2,1H3,(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid?
(3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 376.41 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-3-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 90094256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).