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

C23H25N3O4 — CID 134130267

IUPACmethyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1)C(=O)OC
InChIInChI=1S/C23H25N3O4/c1-5-14(2)20(23(28)29-4)26-21(27)16-10-12-17(13-11-16)30-22-15(3)24-18-8-6-7-9-19(18)25-22/h6-14,20H,5H2,1-4H3,(H,26,27)/t14-,20+/m1/s1
InChIKeyCJRGWJJZXFVVCU-VLIAUNLRSA-N
MW407.47 g/mol
LogP4.05
Rot. Bonds7

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

methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate (PubChem CID 134130267) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
PubChem CID134130267
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1)C(=O)OC
InChIInChI=1S/C23H25N3O4/c1-5-14(2)20(23(28)29-4)26-21(27)16-10-12-17(13-11-16)30-22-15(3)24-18-8-6-7-9-19(18)25-22/h6-14,20H,5H2,1-4H3,(H,26,27)/t14-,20+/m1/s1
InChIKeyCJRGWJJZXFVVCU-VLIAUNLRSA-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,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate (CID 134130267) is methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate is CC[C@@H](C)[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2C)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
The InChIKey is CJRGWJJZXFVVCU-VLIAUNLRSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-14(2)20(23(28)29-4)26-21(27)16-10-12-17(13-11-16)30-22-15(3)24-18-8-6-7-9-19(18)25-22/h6-14,20H,5H2,1-4H3,(H,26,27)/t14-,20+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate?
methyl (2S,3R)-3-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,3R)-3-methyl-2-[[4-(3-methylquinoxalin-2-yl)oxybenzoyl]amino]pentanoate is sourced from PubChem (CID 134130267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).