4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C17H28N4O10S — CID 18248811

About 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18248811) has the molecular formula C17H28N4O10S and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18248811
• Molecular Formula: C17H28N4O10S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.15
• IUPAC Name: 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C17H28N4O10S/c1-32-5-4-10(17(30)31)20-16(29)11(7-22)21-15(28)9(2-3-12(23)24)19-14(27)8(18)6-13(25)26/h8-11,22H,2-7,18H2,1H3,(H,19,27)(H,20,29)(H,21,28)(H,23,24)(H,25,26)(H,30,31)
• InChIKey: SRVIDFGZKZBSKD-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18248811) is 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

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

What is the InChIKey of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SRVIDFGZKZBSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O10S/c1-32-5-4-10(17(30)31)20-16(29)11(7-22)21-15(28)9(2-3-12(23)24)19-14(27)8(18)6-13(25)26/h8-11,22H,2-7,18H2,1H3,(H,19,27)(H,20,29)(H,21,28)(H,23,24)(H,25,26)(H,30,31).

What are the key properties of 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 480.50 g/mol, XLogP of -3.06, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18248811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).