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

C28H28N4O4 — CID 134131168

IUPAC(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)Nc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)32-24-26(31-22-12-8-7-11-21(22)29-24)36-20-15-13-19(14-16-20)25(33)30-23(27(34)35)17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t23-/m0/s1
InChIKeyKBZYUHNJQRAGEG-QHCPKHFHSA-N
MW484.56 g/mol
LogP5.06
Rot. Bonds8

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

(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid (PubChem CID 134131168) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
PubChem CID134131168
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)Nc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H28N4O4/c1-28(2,3)32-24-26(31-22-12-8-7-11-21(22)29-24)36-20-15-13-19(14-16-20)25(33)30-23(27(34)35)17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t23-/m0/s1
InChIKeyKBZYUHNJQRAGEG-QHCPKHFHSA-N
XLogP5.06
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid (CID 134131168) is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid is CC(C)(C)Nc1nc2ccccc2nc1Oc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is KBZYUHNJQRAGEG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-28(2,3)32-24-26(31-22-12-8-7-11-21(22)29-24)36-20-15-13-19(14-16-20)25(33)30-23(27(34)35)17-18-9-5-4-6-10-18/h4-16,23H,17H2,1-3H3,(H,29,32)(H,30,33)(H,34,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 484.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 134131168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).