methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate

C26H22ClN3O4 — CID 134130057

IUPACmethyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Oc2nc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C26H22ClN3O4/c1-16-25(30-22-15-19(27)10-13-21(22)28-16)34-20-11-8-18(9-12-20)24(31)29-23(26(32)33-2)14-17-6-4-3-5-7-17/h3-13,15,23H,14H2,1-2H3,(H,29,31)/t23-/m0/s1
InChIKeyKCFTYMTUDZMRRB-QHCPKHFHSA-N
MW475.93 g/mol
LogP4.90
Rot. Bonds7

About methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 134130057) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate
PubChem CID134130057
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Namemethyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Oc2nc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C26H22ClN3O4/c1-16-25(30-22-15-19(27)10-13-21(22)28-16)34-20-11-8-18(9-12-20)24(31)29-23(26(32)33-2)14-17-6-4-3-5-7-17/h3-13,15,23H,14H2,1-2H3,(H,29,31)/t23-/m0/s1
InChIKeyKCFTYMTUDZMRRB-QHCPKHFHSA-N
XLogP4.90
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate (CID 134130057) is methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Oc2nc3cc(Cl)ccc3nc2C)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is KCFTYMTUDZMRRB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-16-25(30-22-15-19(27)10-13-21(22)28-16)34-20-11-8-18(9-12-20)24(31)29-23(26(32)33-2)14-17-6-4-3-5-7-17/h3-13,15,23H,14H2,1-2H3,(H,29,31)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 475.93 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(7-chloro-3-methylquinoxalin-2-yl)oxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134130057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).