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

C18H30N4O10S — CID 22697499

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

4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697499) has the molecular formula C18H30N4O10S and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697499
• Molecular Formula: C18H30N4O10S
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.17
• IUPAC Name: 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-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(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C18H30N4O10S/c1-33-7-6-11(20-15(28)9(19)2-4-13(24)25)17(30)21-10(3-5-14(26)27)16(29)22-12(8-23)18(31)32/h9-12,23H,2-8,19H2,1H3,(H,20,28)(H,21,30)(H,22,29)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: NJHSJYZVWQIEQD-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 22697499) is 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-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(CCC(=O)O)C(=O)NC(CO)C(=O)O.

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

The InChIKey is NJHSJYZVWQIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O10S/c1-33-7-6-11(20-15(28)9(19)2-4-13(24)25)17(30)21-10(3-5-14(26)27)16(29)22-12(8-23)18(31)32/h9-12,23H,2-8,19H2,1H3,(H,20,28)(H,21,30)(H,22,29)(H,24,25)(H,26,27)(H,31,32).

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

4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 494.52 g/mol, XLogP of -2.67, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).