2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid

C13H23NO5 — CID 119249846

IUPAC2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCOCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO5/c1-13(2,12(16)17)9-14-11(15)5-7-18-8-10-4-3-6-19-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJIOPDQKRBWMXMZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.80
Rot. Bonds8

About 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid (PubChem CID 119249846) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid
PubChem CID119249846
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid
SMILESCC(C)(CNC(=O)CCOCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO5/c1-13(2,12(16)17)9-14-11(15)5-7-18-8-10-4-3-6-19-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyJIOPDQKRBWMXMZ-UHFFFAOYSA-N
XLogP0.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-(oxolan-2-ylmethoxy)pentanoic acid
CID 65259862
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(oxolan-2-ylmethoxy)propanamide
CID 119605686
3-amino-N-[3-(oxolan-2-ylmethoxy)propyl]propanamide
CID 61276283
3-(cyclopropylamino)-N-[3-(oxolan-2-ylmethoxy)propyl]propanamide
CID 61275516
N-[2-(aminomethyl)cyclohexyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 119609391
2-bromo-N-[3-(oxolan-2-ylmethoxy)propyl]acetamide
CID 63680867
7-amino-N-[3-(oxolan-2-ylmethoxy)propyl]heptanamide
CID 61274559
2-amino-2-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]butanamide
CID 79805275
N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 55719060
tert-butyl N-[2-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]carbamate
CID 115606970
6-(oxolan-2-ylmethoxy)hexan-3-one
CID 106801896
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid (CID 119249846) is 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid is CC(C)(CNC(=O)CCOCC1CCCO1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid?
The InChIKey is JIOPDQKRBWMXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,12(16)17)9-14-11(15)5-7-18-8-10-4-3-6-19-10/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(oxolan-2-ylmethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 119249846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).