methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate

C31H42N4O4 — CID 134130125

IUPACmethyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C31H42N4O4/c1-4-5-6-7-8-9-10-11-12-15-22-32-28-30(35-27-17-14-13-16-26(27)34-28)39-25-20-18-24(19-21-25)29(36)33-23(2)31(37)38-3/h13-14,16-21,23H,4-12,15,22H2,1-3H3,(H,32,34)(H,33,36)/t23-/m0/s1
InChIKeyUEQJLXUXBYVARP-QHCPKHFHSA-N
MW534.70 g/mol
LogP7.05
Rot. Bonds17

About methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate

methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate (PubChem CID 134130125) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate
PubChem CID134130125
Molecular FormulaC31H42N4O4
Molecular Weight534.70 g/mol
Exact Mass534.32
IUPAC Namemethyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C31H42N4O4/c1-4-5-6-7-8-9-10-11-12-15-22-32-28-30(35-27-17-14-13-16-26(27)34-28)39-25-20-18-24(19-21-25)29(36)33-23(2)31(37)38-3/h13-14,16-21,23H,4-12,15,22H2,1-3H3,(H,32,34)(H,33,36)/t23-/m0/s1
InChIKeyUEQJLXUXBYVARP-QHCPKHFHSA-N
XLogP7.05
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate (CID 134130125) is methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate is CCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate?
The InChIKey is UEQJLXUXBYVARP-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-4-5-6-7-8-9-10-11-12-15-22-32-28-30(35-27-17-14-13-16-26(27)34-28)39-25-20-18-24(19-21-25)29(36)33-23(2)31(37)38-3/h13-14,16-21,23H,4-12,15,22H2,1-3H3,(H,32,34)(H,33,36)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate?
methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate has a molecular weight of 534.70 g/mol, XLogP of 7.05, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoate is sourced from PubChem (CID 134130125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).