3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid

C8H15NO4 — CID 18741017

IUPAC3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid
SMILESCOC(NC(=O)CC(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-5(2)8(13-3)9-6(10)4-7(11)12/h5,8H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyKNUGUSMLVLEPLQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP0.21
Rot. Bonds5

About 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid

3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid (PubChem CID 18741017) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid
PubChem CID18741017
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid
SMILESCOC(NC(=O)CC(=O)O)C(C)C
InChIInChI=1S/C8H15NO4/c1-5(2)8(13-3)9-6(10)4-7(11)12/h5,8H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyKNUGUSMLVLEPLQ-UHFFFAOYSA-N
XLogP0.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid (CID 18741017) is 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid is COC(NC(=O)CC(=O)O)C(C)C.
What is the InChIKey of 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid?
The InChIKey is KNUGUSMLVLEPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(2)8(13-3)9-6(10)4-7(11)12/h5,8H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid?
3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-2-methylpropyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 18741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).