2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H30N4O10S — CID 87887903

About 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87887903) has the molecular formula C23H30N4O10S and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87887903
• Molecular Formula: C23H30N4O10S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CON(CC(C=O)c1ccccc1)C(=O)C(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H30N4O10S/c1-37-27(10-15(11-28)14-5-3-2-4-6-14)22(34)18(29)13-38-12-17(21(33)25-9-20(31)32)26-19(30)8-7-16(24)23(35)36/h2-6,11,15-17H,7-10,12-13,24H2,1H3,(H,25,33)(H,26,30)(H,31,32)(H,35,36)
• InChIKey: IOSZYPASNVPIBS-UHFFFAOYSA-N
• XLogP: -1.46
• TPSA: 222.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	-1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 87887903) is 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CON(CC(C=O)c1ccccc1)C(=O)C(=O)CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is IOSZYPASNVPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O10S/c1-37-27(10-15(11-28)14-5-3-2-4-6-14)22(34)18(29)13-38-12-17(21(33)25-9-20(31)32)26-19(30)8-7-16(24)23(35)36/h2-6,11,15-17H,7-10,12-13,24H2,1H3,(H,25,33)(H,26,30)(H,31,32)(H,35,36).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 554.58 g/mol, XLogP of -1.46, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[methoxy-(3-oxo-2-phenylpropyl)amino]-2,3-dioxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87887903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).