(2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C20H26N6O3 — CID 118505985

About (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118505985) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• PubChem CID: 118505985
• Molecular Formula: C20H26N6O3
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.21
• IUPAC Name: (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc2cc(NCCO)cnc2c1)c1nn[nH]n1
• InChI: InChI=1S/C20H26N6O3/c1-12(2)7-17(20(28)29)16(19-23-25-26-24-19)8-13-3-4-14-10-15(21-5-6-27)11-22-18(14)9-13/h3-4,9-12,16-17,21,27H,5-8H2,1-2H3,(H,28,29)(H,23,24,25,26)/t16-,17-/m0/s1
• InChIKey: WCRZMBDUXXVOSX-IRXDYDNUSA-N
• XLogP: 2.23
• TPSA: 136.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118505985) is (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc2cc(NCCO)cnc2c1)c1nn[nH]n1.

What is the InChIKey of (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The InChIKey is WCRZMBDUXXVOSX-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12(2)7-17(20(28)29)16(19-23-25-26-24-19)8-13-3-4-14-10-15(21-5-6-27)11-22-18(14)9-13/h3-4,9-12,16-17,21,27H,5-8H2,1-2H3,(H,28,29)(H,23,24,25,26)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

(2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 398.47 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[3-(2-hydroxyethylamino)quinolin-7-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118505985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).