3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid

C12H19NO4 — CID 114900280

IUPAC3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid
SMILESCC(CC1CCCO1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H19NO4/c1-12(11(15)16,7-9-3-2-6-17-9)10(14)13-8-4-5-8/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyVPLSBEQPYLNCBI-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.93
Rot. Bonds5

About 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid

3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid (PubChem CID 114900280) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid
PubChem CID114900280
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid
SMILESCC(CC1CCCO1)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C12H19NO4/c1-12(11(15)16,7-9-3-2-6-17-9)10(14)13-8-4-5-8/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyVPLSBEQPYLNCBI-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.93
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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Related Compounds

2-(cyclopropylcarbamoyl)-4-hydroxy-2,4-dimethylpentanoic acid
CID 114900486
2-methyl-2-(oxolan-2-ylmethyl)but-3-enoic acid
CID 102639762
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
1-cyclopropyl-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 129365048
2-(cyclopropylcarbamoyl)-2-methylundecanoic acid
CID 114900288
2-(2,2-dimethylpropyl)oxolane;ethane
CID 155737583
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
2-(cyclopropylcarbamoyl)-2-methyl-4-propoxybutanoic acid
CID 106460149
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)urea
CID 115590775
N-(4-methylcyclohexyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 51728648

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid?
The IUPAC name of 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid (CID 114900280) is 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid is CC(CC1CCCO1)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid?
The InChIKey is VPLSBEQPYLNCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(11(15)16,7-9-3-2-6-17-9)10(14)13-8-4-5-8/h8-9H,2-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid?
3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-2-methyl-3-oxo-2-(oxolan-2-ylmethyl)propanoic acid is sourced from PubChem (CID 114900280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).