3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C14H23N5O8 — CID 18486056

About 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18486056) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18486056
• Molecular Formula: C14H23N5O8
• Molecular Weight: 389.37 g/mol
• Exact Mass: 389.15
• IUPAC Name: 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C14H23N5O8/c1-6(14(26)27)17-12(24)7(2-3-9(16)20)19-13(25)8(4-11(22)23)18-10(21)5-15/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,24)(H,18,21)(H,19,25)(H,22,23)(H,26,27)
• InChIKey: AQVGPFRVLDXONT-UHFFFAOYSA-N
• XLogP: -3.76
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.37
LogP ≤ 5	-3.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18486056) is 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)CN)C(=O)O.

What is the InChIKey of 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is AQVGPFRVLDXONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(14(26)27)17-12(24)7(2-3-9(16)20)19-13(25)8(4-11(22)23)18-10(21)5-15/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,24)(H,18,21)(H,19,25)(H,22,23)(H,26,27).

What are the key properties of 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 389.37 g/mol, XLogP of -3.76, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-aminoacetyl)amino]-4-[[5-amino-1-(1-carboxyethylamino)-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).