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

C22H24N4O4 — CID 134129905

IUPAC(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C22H24N4O4/c1-13(21(28)29)23-19(27)14-9-11-15(12-10-14)30-20-18(26-22(2,3)4)24-16-7-5-6-8-17(16)25-20/h5-13H,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13-/m0/s1
InChIKeyZHVHXZFHRXDPSB-ZDUSSCGKSA-N
MW408.46 g/mol
LogP3.84
Rot. Bonds6

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

(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid (PubChem CID 134129905) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
PubChem CID134129905
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C22H24N4O4/c1-13(21(28)29)23-19(27)14-9-11-15(12-10-14)30-20-18(26-22(2,3)4)24-16-7-5-6-8-17(16)25-20/h5-13H,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13-/m0/s1
InChIKeyZHVHXZFHRXDPSB-ZDUSSCGKSA-N
XLogP3.84
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.84
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]propanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid (CID 134129905) is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid is C[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
The InChIKey is ZHVHXZFHRXDPSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(21(28)29)23-19(27)14-9-11-15(12-10-14)30-20-18(26-22(2,3)4)24-16-7-5-6-8-17(16)25-20/h5-13H,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid?
(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 3.84, 6 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]propanoic acid is sourced from PubChem (CID 134129905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).