3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

C17H28N6O9S — CID 18247545

About 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247545) has the molecular formula C17H28N6O9S and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247545
• Molecular Formula: C17H28N6O9S
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.16
• IUPAC Name: 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C17H28N6O9S/c1-33-3-2-8(15(29)23-10(17(31)32)6-12(20)25)21-16(30)9(5-11(19)24)22-14(28)7(18)4-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32)
• InChIKey: AEHORRRYYAUPAS-UHFFFAOYSA-N
• XLogP: -4.17
• TPSA: 274.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18247545) is 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is AEHORRRYYAUPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O9S/c1-33-3-2-8(15(29)23-10(17(31)32)6-12(20)25)21-16(30)9(5-11(19)24)22-14(28)7(18)4-13(26)27/h7-10H,2-6,18H2,1H3,(H2,19,24)(H2,20,25)(H,21,30)(H,22,28)(H,23,29)(H,26,27)(H,31,32).

What are the key properties of 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 492.51 g/mol, XLogP of -4.17, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[4-amino-1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).