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

C36H44N4O4 — CID 134131583

IUPAC(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C36H44N4O4/c1-2-3-4-5-6-7-8-9-10-16-25-37-33-35(40-31-20-15-14-19-30(31)38-33)44-29-23-21-28(22-24-29)34(41)39-32(36(42)43)26-27-17-12-11-13-18-27/h11-15,17-24,32H,2-10,16,25-26H2,1H3,(H,37,38)(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyUOFRMAGNNIWBNW-YTTGMZPUSA-N
MW596.77 g/mol
LogP8.18
Rot. Bonds19

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

(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 134131583) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
PubChem CID134131583
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C36H44N4O4/c1-2-3-4-5-6-7-8-9-10-16-25-37-33-35(40-31-20-15-14-19-30(31)38-33)44-29-23-21-28(22-24-29)34(41)39-32(36(42)43)26-27-17-12-11-13-18-27/h11-15,17-24,32H,2-10,16,25-26H2,1H3,(H,37,38)(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyUOFRMAGNNIWBNW-YTTGMZPUSA-N
XLogP8.18
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 58.18
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]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid (CID 134131583) is (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid is CCCCCCCCCCCCNc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is UOFRMAGNNIWBNW-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-2-3-4-5-6-7-8-9-10-16-25-37-33-35(40-31-20-15-14-19-30(31)38-33)44-29-23-21-28(22-24-29)34(41)39-32(36(42)43)26-27-17-12-11-13-18-27/h11-15,17-24,32H,2-10,16,25-26H2,1H3,(H,37,38)(H,39,41)(H,42,43)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[3-(dodecylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 596.77 g/mol, XLogP of 8.18, 19 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]-3-phenylpropanoic acid is sourced from PubChem (CID 134131583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).