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

C27H32N4O4 — CID 67056976

IUPAC(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
SMILESCCN1CCN(C(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C27H32N4O4/c1-3-30-12-14-31(15-13-30)25(27(33)34)17-28-26(32)20-8-10-22(11-9-20)35-18-21-16-19(2)29-24-7-5-4-6-23(21)24/h4-11,16,25H,3,12-15,17-18H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyGAZHASHDFDGBMZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP2.94
Rot. Bonds9

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

(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid (PubChem CID 67056976) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
PubChem CID67056976
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
SMILESCCN1CCN(C(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C27H32N4O4/c1-3-30-12-14-31(15-13-30)25(27(33)34)17-28-26(32)20-8-10-22(11-9-20)35-18-21-16-19(2)29-24-7-5-4-6-23(21)24/h4-11,16,25H,3,12-15,17-18H2,1-2H3,(H,28,32)(H,33,34)
InChIKeyGAZHASHDFDGBMZ-UHFFFAOYSA-N
XLogP2.94
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 77218936
N-[(2S)-3-(hydroxyamino)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 51030462
(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
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)-2-phenylethyl]benzamide
CID 143650504
N-[4-[1-(hydroxyamino)-1-oxopropan-2-yl]-1-propylpiperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379250
N-[(2R)-2-(4-ethylpiperazin-1-yl)propyl]-2-methylquinoline-4-carboxamide
CID 95312612
N-[3-(hydroxyamino)-3-oxo-1-(1-propan-2-ylpiperidin-4-yl)propyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10185599
N-[[1-methyl-4-(2-oxo-3H-1,3,4-thiadiazol-5-yl)piperidin-4-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 143650486
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
N-[4-[2-(hydroxyamino)-2-oxoethyl]-1-(2-methylpropanoyl)piperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379235
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75306206

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid (CID 67056976) is (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid is CCN1CCN(C(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid?
The InChIKey is GAZHASHDFDGBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-3-30-12-14-31(15-13-30)25(27(33)34)17-28-26(32)20-8-10-22(11-9-20)35-18-21-16-19(2)29-24-7-5-4-6-23(21)24/h4-11,16,25H,3,12-15,17-18H2,1-2H3,(H,28,32)(H,33,34).
What are the key properties of (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid?
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid has a molecular weight of 476.58 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67056976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).