2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C19H27N3O6 — CID 174332550

About 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 174332550) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• PubChem CID: 174332550
• Molecular Formula: C19H27N3O6
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.19
• IUPAC Name: 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
• SMILES: CC(C)(C)OC(=O)C(N)(Cc1ccc2c(c1)NC(=O)[C@@H](CCCN)O2)C(=O)O
• InChI: InChI=1S/C19H27N3O6/c1-18(2,3)28-17(26)19(21,16(24)25)10-11-6-7-13-12(9-11)22-15(23)14(27-13)5-4-8-20/h6-7,9,14H,4-5,8,10,20-21H2,1-3H3,(H,22,23)(H,24,25)/t14-,19?/m1/s1
• InChIKey: YKGMQLZWDZIXMR-MJTSIZKDSA-N
• XLogP: 0.79
• TPSA: 153.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The IUPAC name of 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 174332550) is 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

What is the SMILES notation for 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The canonical SMILES for 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(N)(Cc1ccc2c(c1)NC(=O)[C@@H](CCCN)O2)C(=O)O.

What is the InChIKey of 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

The InChIKey is YKGMQLZWDZIXMR-MJTSIZKDSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-18(2,3)28-17(26)19(21,16(24)25)10-11-6-7-13-12(9-11)22-15(23)14(27-13)5-4-8-20/h6-7,9,14H,4-5,8,10,20-21H2,1-3H3,(H,22,23)(H,24,25)/t14-,19?/m1/s1.

What are the key properties of 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?

2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 393.44 g/mol, XLogP of 0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[[(2R)-2-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 174332550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).