(2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C21H22N6O4 — CID 118506574

About (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506574) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
• PubChem CID: 118506574
• Molecular Formula: C21H22N6O4
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.17
• IUPAC Name: (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
• SMILES: CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)OCC(=O)N3)cn1)c1nn[nH]n1
• InChI: InChI=1S/C21H22N6O4/c1-2-3-15(21(29)30)16(20-24-26-27-25-20)9-14-6-4-13(10-22-14)12-5-7-17-18(8-12)31-11-19(28)23-17/h4-8,10,15-16H,2-3,9,11H2,1H3,(H,23,28)(H,29,30)(H,24,25,26,27)/t15-,16-/m0/s1
• InChIKey: KYGOXHJZMWBQSG-HOTGVXAUSA-N
• XLogP: 2.42
• TPSA: 142.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The IUPAC name of (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506574) is (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

What is the SMILES notation for (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The canonical SMILES for (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(-c2ccc3c(c2)OCC(=O)N3)cn1)c1nn[nH]n1.

What is the InChIKey of (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

The InChIKey is KYGOXHJZMWBQSG-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-3-15(21(29)30)16(20-24-26-27-25-20)9-14-6-4-13(10-22-14)12-5-7-17-18(8-12)31-11-19(28)23-17/h4-8,10,15-16H,2-3,9,11H2,1H3,(H,23,28)(H,29,30)(H,24,25,26,27)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?

(2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 422.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[5-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).