2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid

C22H34N2O4 — CID 129399213

About 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid

2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (PubChem CID 129399213) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
• PubChem CID: 129399213
• Molecular Formula: C22H34N2O4
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.25
• IUPAC Name: 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
• SMILES: Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCC[C@H](N(C)CC(=O)O)CC2)c1
• InChI: InChI=1S/C22H34N2O4/c1-15(2)19-9-8-16(3)13-20(19)28-17(4)22(27)24-11-6-7-18(10-12-24)23(5)14-21(25)26/h8-9,13,15,17-18H,6-7,10-12,14H2,1-5H3,(H,25,26)/t17-,18-/m0/s1
• InChIKey: OWDPMXRHQWQLDM-ROUUACIJSA-N
• XLogP: 3.28
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?

The IUPAC name of 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid (CID 129399213) is 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid.

What is the SMILES notation for 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?

The canonical SMILES for 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)N2CCC[C@H](N(C)CC(=O)O)CC2)c1.

What is the InChIKey of 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?

The InChIKey is OWDPMXRHQWQLDM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-15(2)19-9-8-16(3)13-20(19)28-17(4)22(27)24-11-6-7-18(10-12-24)23(5)14-21(25)26/h8-9,13,15,17-18H,6-7,10-12,14H2,1-5H3,(H,25,26)/t17-,18-/m0/s1.

What are the key properties of 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid?

2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid has a molecular weight of 390.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129399213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).