4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid

C17H31N5O7 — CID 18748694

About 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid

4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid (PubChem CID 18748694) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• PubChem CID: 18748694
• Molecular Formula: C17H31N5O7
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.22
• IUPAC Name: 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H31N5O7/c1-5-7(2)13(22-15(26)12(19)9(4)23)16(27)20-8(3)14(25)21-10(17(28)29)6-11(18)24/h7-10,12-13,23H,5-6,19H2,1-4H3,(H2,18,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29)
• InChIKey: DBPIIQYUTSWGDG-UHFFFAOYSA-N
• XLogP: -2.83
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid (CID 18748694) is 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid is CCC(C)C(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

The InChIKey is DBPIIQYUTSWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-5-7(2)13(22-15(26)12(19)9(4)23)16(27)20-8(3)14(25)21-10(17(28)29)6-11(18)24/h7-10,12-13,23H,5-6,19H2,1-4H3,(H2,18,24)(H,20,27)(H,21,25)(H,22,26)(H,28,29).

What are the key properties of 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid?

4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.83, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 18748694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).