3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C16H28N4O9S — CID 18251606

About 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18251606) has the molecular formula C16H28N4O9S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18251606
• Molecular Formula: C16H28N4O9S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C16H28N4O9S/c1-7(22)12(16(28)29)20-15(27)10(6-21)19-14(26)9(3-4-30-2)18-13(25)8(17)5-11(23)24/h7-10,12,21-22H,3-6,17H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)(H,23,24)(H,28,29)
• InChIKey: MUDVOQXPFAMFRJ-UHFFFAOYSA-N
• XLogP: -3.55
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18251606) is 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is MUDVOQXPFAMFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O9S/c1-7(22)12(16(28)29)20-15(27)10(6-21)19-14(26)9(3-4-30-2)18-13(25)8(17)5-11(23)24/h7-10,12,21-22H,3-6,17H2,1-2H3,(H,18,25)(H,19,26)(H,20,27)(H,23,24)(H,28,29).

What are the key properties of 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 452.49 g/mol, XLogP of -3.55, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18251606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).