(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C21H26N6O3 — CID 118506197

About (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506197) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• PubChem CID: 118506197
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(Oc2cccc(CN)c2)nc1)c1nn[nH]n1
• InChI: InChI=1S/C21H26N6O3/c1-13(2)8-18(21(28)29)17(20-24-26-27-25-20)10-15-6-7-19(23-12-15)30-16-5-3-4-14(9-16)11-22/h3-7,9,12-13,17-18H,8,10-11,22H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-,18-/m0/s1
• InChIKey: AZGWNLICOGIJFK-ROUUACIJSA-N
• XLogP: 2.92
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506197) is (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(Oc2cccc(CN)c2)nc1)c1nn[nH]n1.

What is the InChIKey of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

The InChIKey is AZGWNLICOGIJFK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13(2)8-18(21(28)29)17(20-24-26-27-25-20)10-15-6-7-19(23-12-15)30-16-5-3-4-14(9-16)11-22/h3-7,9,12-13,17-18H,8,10-11,22H2,1-2H3,(H,28,29)(H,24,25,26,27)/t17-,18-/m0/s1.

What are the key properties of (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?

(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 410.48 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is sourced from PubChem (CID 118506197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).