methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate

C23H25N3O4 — CID 134130164

IUPACmethyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)13-20(23(28)29-4)25-21(27)16-9-11-17(12-10-16)30-22-15(3)24-18-7-5-6-8-19(18)26-22/h5-12,14,20H,13H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyLMMOKNMRVZZPKJ-FQEVSTJZSA-N
MW407.47 g/mol
LogP4.05
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate (PubChem CID 134130164) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
PubChem CID134130164
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)13-20(23(28)29-4)25-21(27)16-9-11-17(12-10-16)30-22-15(3)24-18-7-5-6-8-19(18)26-22/h5-12,14,20H,13H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyLMMOKNMRVZZPKJ-FQEVSTJZSA-N
XLogP4.05
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate (CID 134130164) is methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The InChIKey is LMMOKNMRVZZPKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(2)13-20(23(28)29-4)25-21(27)16-9-11-17(12-10-16)30-22-15(3)24-18-7-5-6-8-19(18)26-22/h5-12,14,20H,13H2,1-4H3,(H,25,27)/t20-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate has a molecular weight of 407.47 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate is sourced from PubChem (CID 134130164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).