3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide

C19H33N5O11 — CID 70084672

About 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide

3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide (PubChem CID 70084672) has the molecular formula C19H33N5O11 and a molecular weight of 507.50 g/mol. Its IUPAC name is 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide
• PubChem CID: 70084672
• Molecular Formula: C19H33N5O11
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide
• SMILES: COC(N(CO)C(=O)CC(=O)O)N(CO)C(=O)CC(=O)N1CCOCC1.NC(=O)N1CCOCC1
• InChI: InChI=1S/C14H23N3O9.C5H10N2O2/c1-25-14(17(9-19)12(22)7-13(23)24)16(8-18)11(21)6-10(20)15-2-4-26-5-3-15;6-5(8)7-1-3-9-4-2-7/h14,18-19H,2-9H2,1H3,(H,23,24);1-4H2,(H2,6,8)
• InChIKey: DBCYHLJUFZVLOD-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 212.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide?

The IUPAC name of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide (CID 70084672) is 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide.

What is the SMILES notation for 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide?

The canonical SMILES for 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide is COC(N(CO)C(=O)CC(=O)O)N(CO)C(=O)CC(=O)N1CCOCC1.NC(=O)N1CCOCC1.

What is the InChIKey of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide?

The InChIKey is DBCYHLJUFZVLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O9.C5H10N2O2/c1-25-14(17(9-19)12(22)7-13(23)24)16(8-18)11(21)6-10(20)15-2-4-26-5-3-15;6-5(8)7-1-3-9-4-2-7/h14,18-19H,2-9H2,1H3,(H,23,24);1-4H2,(H2,6,8).

What are the key properties of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide?

3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide has a molecular weight of 507.50 g/mol, XLogP of -3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid;morpholine-4-carboxamide is sourced from PubChem (CID 70084672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).