3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid

C9H17NO4 — CID 79385431

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid
SMILESCCN(CC(C)(C)O)C(=O)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(6-9(2,3)14)7(11)5-8(12)13/h14H,4-6H2,1-3H3,(H,12,13)
InChIKeyMWOPDKPZQAGZQS-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.08
Rot. Bonds5

About 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid

3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid (PubChem CID 79385431) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid
PubChem CID79385431
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid
SMILESCCN(CC(C)(C)O)C(=O)CC(=O)O
InChIInChI=1S/C9H17NO4/c1-4-10(6-9(2,3)14)7(11)5-8(12)13/h14H,4-6H2,1-3H3,(H,12,13)
InChIKeyMWOPDKPZQAGZQS-UHFFFAOYSA-N
XLogP0.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid (CID 79385431) is 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid is CCN(CC(C)(C)O)C(=O)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The InChIKey is MWOPDKPZQAGZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-10(6-9(2,3)14)7(11)5-8(12)13/h14H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid?
3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 79385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).