2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C24H36N4O10S — CID 70450791

About 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70450791) has the molecular formula C24H36N4O10S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 70450791
• Molecular Formula: C24H36N4O10S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.22
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCOCC(O)COc1ccccc1NC(=O)CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H36N4O10S/c1-2-37-12-15(29)13-38-19-6-4-3-5-17(19)27-21(31)9-10-39-14-18(23(34)26-11-22(32)33)28-20(30)8-7-16(25)24(35)36/h3-6,15-16,18,29H,2,7-14,25H2,1H3,(H,26,34)(H,27,31)(H,28,30)(H,32,33)(H,35,36)
• InChIKey: PDBYCQGPHUKZDZ-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 226.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 70450791) is 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOCC(O)COc1ccccc1NC(=O)CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PDBYCQGPHUKZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O10S/c1-2-37-12-15(29)13-38-19-6-4-3-5-17(19)27-21(31)9-10-39-14-18(23(34)26-11-22(32)33)28-20(30)8-7-16(25)24(35)36/h3-6,15-16,18,29H,2,7-14,25H2,1H3,(H,26,34)(H,27,31)(H,28,30)(H,32,33)(H,35,36).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 572.64 g/mol, XLogP of -0.60, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[3-[2-(3-ethoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70450791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).