3-(2-methylpropylamino)-3-oxopropanoic acid

C7H13NO3 — CID 62230402

IUPAC3-(2-methylpropylamino)-3-oxopropanoic acid
SMILESCC(C)CNC(=O)CC(=O)O
InChIInChI=1S/C7H13NO3/c1-5(2)4-8-6(9)3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDSRINFJDDXUIOS-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.23
Rot. Bonds4

About 3-(2-methylpropylamino)-3-oxopropanoic acid

3-(2-methylpropylamino)-3-oxopropanoic acid (PubChem CID 62230402) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methylpropylamino)-3-oxopropanoic acid
PubChem CID62230402
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-(2-methylpropylamino)-3-oxopropanoic acid
SMILESCC(C)CNC(=O)CC(=O)O
InChIInChI=1S/C7H13NO3/c1-5(2)4-8-6(9)3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyDSRINFJDDXUIOS-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylpropylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-methylpropylamino)-3-oxopropanoic acid (CID 62230402) is 3-(2-methylpropylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methylpropylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methylpropylamino)-3-oxopropanoic acid is CC(C)CNC(=O)CC(=O)O.
What is the InChIKey of 3-(2-methylpropylamino)-3-oxopropanoic acid?
The InChIKey is DSRINFJDDXUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(2)4-8-6(9)3-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 3-(2-methylpropylamino)-3-oxopropanoic acid?
3-(2-methylpropylamino)-3-oxopropanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-3-oxopropanoic acid is sourced from PubChem (CID 62230402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).