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

C19H30N4O9S — CID 22698250

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

4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 22698250) has the molecular formula C19H30N4O9S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 22698250
• Molecular Formula: C19H30N4O9S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.17
• IUPAC Name: 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N4O9S/c1-33-8-6-11(19(31)32)21-16(28)12(9-15(26)27)22-17(29)13-3-2-7-23(13)18(30)10(20)4-5-14(24)25/h10-13H,2-9,20H2,1H3,(H,21,28)(H,22,29)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: LGNQKYPHYPDXSC-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 216.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 22698250) is 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CSCCC(NC(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(N)CCC(=O)O)C(=O)O.

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

The InChIKey is LGNQKYPHYPDXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O9S/c1-33-8-6-11(19(31)32)21-16(28)12(9-15(26)27)22-17(29)13-3-2-7-23(13)18(30)10(20)4-5-14(24)25/h10-13H,2-9,20H2,1H3,(H,21,28)(H,22,29)(H,24,25)(H,26,27)(H,31,32).

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

4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 490.54 g/mol, XLogP of -1.55, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 22698250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).