2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C20H22N2O4 — CID 120547588

IUPAC2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cccc(-c2cncc(C(=O)NC(C(=O)O)C3CCCOC3)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-4-2-5-14(8-13)16-9-17(11-21-10-16)19(23)22-18(20(24)25)15-6-3-7-26-12-15/h2,4-5,8-11,15,18H,3,6-7,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyGBDXAVMSVBIPCI-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.67
Rot. Bonds5

About 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547588) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547588
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cccc(-c2cncc(C(=O)NC(C(=O)O)C3CCCOC3)c2)c1
InChIInChI=1S/C20H22N2O4/c1-13-4-2-5-14(8-13)16-9-17(11-21-10-16)19(23)22-18(20(24)25)15-6-3-7-26-12-15/h2,4-5,8-11,15,18H,3,6-7,12H2,1H3,(H,22,23)(H,24,25)
InChIKeyGBDXAVMSVBIPCI-UHFFFAOYSA-N
XLogP2.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547720
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549018
2-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548646
cis-(1S,3R)-3-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675656
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120547588) is 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is Cc1cccc(-c2cncc(C(=O)NC(C(=O)O)C3CCCOC3)c2)c1.
What is the InChIKey of 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is GBDXAVMSVBIPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-4-2-5-14(8-13)16-9-17(11-21-10-16)19(23)22-18(20(24)25)15-6-3-7-26-12-15/h2,4-5,8-11,15,18H,3,6-7,12H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 354.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).