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

C25H30N4O4 — CID 134130048

IUPAC(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C25H30N4O4/c1-15(2)14-20(24(31)32)27-22(30)16-10-12-17(13-11-16)33-23-21(29-25(3,4)5)26-18-8-6-7-9-19(18)28-23/h6-13,15,20H,14H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyBKTOAKHYRFQIRM-FQEVSTJZSA-N
MW450.54 g/mol
LogP4.86
Rot. Bonds8

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

(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 134130048) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID134130048
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2NC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C25H30N4O4/c1-15(2)14-20(24(31)32)27-22(30)16-10-12-17(13-11-16)33-23-21(29-25(3,4)5)26-18-8-6-7-9-19(18)28-23/h6-13,15,20H,14H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1
InChIKeyBKTOAKHYRFQIRM-FQEVSTJZSA-N
XLogP4.86
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.86
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]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid (CID 134130048) is (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid is CC(C)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]-4-methylpentanoic acid?
The InChIKey is BKTOAKHYRFQIRM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-15(2)14-20(24(31)32)27-22(30)16-10-12-17(13-11-16)33-23-21(29-25(3,4)5)26-18-8-6-7-9-19(18)28-23/h6-13,15,20H,14H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[3-(tert-butylamino)quinoxalin-2-yl]oxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 450.54 g/mol, XLogP of 4.86, 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]-4-methylpentanoic acid is sourced from PubChem (CID 134130048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).