2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C16H28N4O8 — CID 18490746

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18490746) has the molecular formula C16H28N4O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18490746
• Molecular Formula: C16H28N4O8
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.19
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C16H28N4O8/c1-3-8(2)13(16(27)28)20-14(25)9(4-5-12(23)24)19-15(26)10(7-21)18-11(22)6-17/h8-10,13,21H,3-7,17H2,1-2H3,(H,18,22)(H,19,26)(H,20,25)(H,23,24)(H,27,28)
• InChIKey: OPZJLYYPBMAWMR-UHFFFAOYSA-N
• XLogP: -2.61
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18490746) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)CN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The InChIKey is OPZJLYYPBMAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8/c1-3-8(2)13(16(27)28)20-14(25)9(4-5-12(23)24)19-15(26)10(7-21)18-11(22)6-17/h8-10,13,21H,3-7,17H2,1-2H3,(H,18,22)(H,19,26)(H,20,25)(H,23,24)(H,27,28).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 404.42 g/mol, XLogP of -2.61, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18490746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).