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

C14H23N3O9 — CID 70084673

IUPAC3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid
SMILESCOC(N(CO)C(=O)CC(=O)O)N(CO)C(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C14H23N3O9/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/h14,18-19H,2-9H2,1H3,(H,23,24)
InChIKeyIKNRZQHPVRUZRT-UHFFFAOYSA-N
MW377.35 g/mol
LogP-2.80
Rot. Bonds9

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

3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid (PubChem CID 70084673) has the molecular formula C14H23N3O9 and a molecular weight of 377.35 g/mol. Its IUPAC name is 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid
PubChem CID70084673
Molecular FormulaC14H23N3O9
Molecular Weight377.35 g/mol
Exact Mass377.14
IUPAC Name3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid
SMILESCOC(N(CO)C(=O)CC(=O)O)N(CO)C(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C14H23N3O9/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/h14,18-19H,2-9H2,1H3,(H,23,24)
InChIKeyIKNRZQHPVRUZRT-UHFFFAOYSA-N
XLogP-2.80
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 5-2.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid (CID 70084673) is 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid is COC(N(CO)C(=O)CC(=O)O)N(CO)C(=O)CC(=O)N1CCOCC1.
What is the InChIKey of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid?
The InChIKey is IKNRZQHPVRUZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O9/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/h14,18-19H,2-9H2,1H3,(H,23,24).
What are the key properties of 3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid?
3-[hydroxymethyl-[[hydroxymethyl-(3-morpholin-4-yl-3-oxopropanoyl)amino]-methoxymethyl]amino]-3-oxopropanoic acid has a molecular weight of 377.35 g/mol, XLogP of -2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 70084673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).