3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

C25H26N4O5 — CID 12050526

IUPAC3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(CCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H26N4O5/c1-16-5-3-4-6-20(16)28-25(33)29-21-11-7-17(13-22(21)34-2)14-23(30)27-19-9-8-18(26-15-19)10-12-24(31)32/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
InChIKeySAFMZGBKBQBSFB-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.24
Rot. Bonds9

About 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid

3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (PubChem CID 12050526) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
PubChem CID12050526
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid
SMILESCOc1cc(CC(=O)Nc2ccc(CCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C25H26N4O5/c1-16-5-3-4-6-20(16)28-25(33)29-21-11-7-17(13-22(21)34-2)14-23(30)27-19-9-8-18(26-15-19)10-12-24(31)32/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
InChIKeySAFMZGBKBQBSFB-UHFFFAOYSA-N
XLogP4.24
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

N-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]butanamide
CID 45271830
Methyl 1-[4-[[2-(2-tert-butylphenoxy)-3-pyridinyl]carbamoylamino]phenyl]cyclopropane-1-carboxylate
CID 68531462
(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid
CID 56678757
(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
Methyl 4-[[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoylamino]benzoate
CID 71574661
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxyphenyl)acetamide
CID 34957588
(3R,5S)-1-benzyl-9-methoxy-3,5-dimethyl-N-pyridin-3-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 134141806
1-ethyl-3-[2-methoxy-4-[6-[[(1S)-1-phenylbutyl]amino]pyrazin-2-yl]phenyl]urea
CID 11441530
1-Ethyl-3-[2-methoxy-4-[5-methyl-6-(1-phenylbutylamino)pyrazin-2-yl]phenyl]urea
CID 11774853
3-{1-[2-(3-Methoxyphenyl)acetyl]azetidin-3-YL}-1-phenyl-3-[(pyridin-2-YL)methyl]urea
CID 124071834
N-[4-[6-[1-(4-fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenyl]acetamide
CID 58853287
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69536253

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid (CID 12050526) is 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is COc1cc(CC(=O)Nc2ccc(CCC(=O)O)nc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
The InChIKey is SAFMZGBKBQBSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-16-5-3-4-6-20(16)28-25(33)29-21-11-7-17(13-22(21)34-2)14-23(30)27-19-9-8-18(26-15-19)10-12-24(31)32/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33).
What are the key properties of 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid?
3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 12050526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).