3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

C26H30N4O6S — CID 77218936

IUPAC3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCc1cc(COc2ccc(C(=O)NCC(C(=O)O)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)28-18)17-36-21-9-7-19(8-10-21)25(31)27-16-24(26(32)33)29-11-13-30(14-12-29)37(2,34)35/h3-10,15,24H,11-14,16-17H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyRITYOJQUFZAPOE-UHFFFAOYSA-N
MW526.62 g/mol
LogP1.88
Rot. Bonds9

About 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid

3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 77218936) has the molecular formula C26H30N4O6S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID77218936
Molecular FormulaC26H30N4O6S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
SMILESCc1cc(COc2ccc(C(=O)NCC(C(=O)O)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)28-18)17-36-21-9-7-19(8-10-21)25(31)27-16-24(26(32)33)29-11-13-30(14-12-29)37(2,34)35/h3-10,15,24H,11-14,16-17H2,1-2H3,(H,27,31)(H,32,33)
InChIKeyRITYOJQUFZAPOE-UHFFFAOYSA-N
XLogP1.88
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid with MolForge

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Related Compounds

(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
2-[(2R)-3-(hydroxyamino)-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 140587277
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
CID 66870901
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75306206
N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18379181
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-2-phenylethyl]benzamide
CID 143650504

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid (CID 77218936) is 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is Cc1cc(COc2ccc(C(=O)NCC(C(=O)O)N3CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1.
What is the InChIKey of 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is RITYOJQUFZAPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)28-18)17-36-21-9-7-19(8-10-21)25(31)27-16-24(26(32)33)29-11-13-30(14-12-29)37(2,34)35/h3-10,15,24H,11-14,16-17H2,1-2H3,(H,27,31)(H,32,33).
What are the key properties of 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid?
3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 526.62 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 77218936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).