4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C19H32N4O9S — CID 22697463

About 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697463) has the molecular formula C19H32N4O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697463
• Molecular Formula: C19H32N4O9S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.19
• IUPAC Name: 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C19H32N4O9S/c1-9(2)15(19(31)32)23-18(30)12(8-14(26)27)22-17(29)11(6-7-33-3)21-16(28)10(20)4-5-13(24)25/h9-12,15H,4-8,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,30)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: FFNURWYXXCCULK-UHFFFAOYSA-N
• XLogP: -1.40
• TPSA: 225.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	-1.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22697463) is 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FFNURWYXXCCULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O9S/c1-9(2)15(19(31)32)23-18(30)12(8-14(26)27)22-17(29)11(6-7-33-3)21-16(28)10(20)4-5-13(24)25/h9-12,15H,4-8,20H2,1-3H3,(H,21,28)(H,22,29)(H,23,30)(H,24,25)(H,26,27)(H,31,32).

What are the key properties of 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 492.55 g/mol, XLogP of -1.40, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).