(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid

C30H40N4O4 — CID 134130886

IUPAC(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C30H40N4O4/c1-3-4-5-6-7-8-9-10-11-14-21-31-27-29(34-26-16-13-12-15-25(26)33-27)38-24-19-17-23(18-20-24)28(35)32-22(2)30(36)37/h12-13,15-20,22H,3-11,14,21H2,1-2H3,(H,31,33)(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyDEJAXVLGPQLVSS-QFIPXVFZSA-N
MW520.67 g/mol
LogP6.96
Rot. Bonds17

About (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid

(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid (PubChem CID 134130886) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
PubChem CID134130886
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C30H40N4O4/c1-3-4-5-6-7-8-9-10-11-14-21-31-27-29(34-26-16-13-12-15-25(26)33-27)38-24-19-17-23(18-20-24)28(35)32-22(2)30(36)37/h12-13,15-20,22H,3-11,14,21H2,1-2H3,(H,31,33)(H,32,35)(H,36,37)/t22-/m0/s1
InChIKeyDEJAXVLGPQLVSS-QFIPXVFZSA-N
XLogP6.96
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid (CID 134130886) is (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid is CCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
The InChIKey is DEJAXVLGPQLVSS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-3-4-5-6-7-8-9-10-11-14-21-31-27-29(34-26-16-13-12-15-25(26)33-27)38-24-19-17-23(18-20-24)28(35)32-22(2)30(36)37/h12-13,15-20,22H,3-11,14,21H2,1-2H3,(H,31,33)(H,32,35)(H,36,37)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid has a molecular weight of 520.67 g/mol, XLogP of 6.96, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid is sourced from PubChem (CID 134130886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).