2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid

C15H21NO3 — CID 143283887

IUPAC2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid
SMILESNC(CC1=CCC=C(CC2CCCO2)C=C1)C(=O)O
InChIInChI=1S/C15H21NO3/c16-14(15(17)18)10-12-4-1-3-11(6-7-12)9-13-5-2-8-19-13/h3-4,6-7,13-14H,1-2,5,8-10,16H2,(H,17,18)
InChIKeyZUAGYGJBVFZZHW-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.17
Rot. Bonds5

About 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid

2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid (PubChem CID 143283887) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid
PubChem CID143283887
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid
SMILESNC(CC1=CCC=C(CC2CCCO2)C=C1)C(=O)O
InChIInChI=1S/C15H21NO3/c16-14(15(17)18)10-12-4-1-3-11(6-7-12)9-13-5-2-8-19-13/h3-4,6-7,13-14H,1-2,5,8-10,16H2,(H,17,18)
InChIKeyZUAGYGJBVFZZHW-UHFFFAOYSA-N
XLogP2.17
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
2-amino-3-[4-(oxolan-2-ylmethoxy)phenyl]propanoic acid
CID 54846765
(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2-cyano-3-(oxolan-2-yl)propanoic acid
CID 154380651
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
2-amino-3-[4-(1,3-dioxan-2-yl)phenyl]propanoic acid
CID 24753909
(2S)-2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 61145996
2-amino-N-(oxolan-2-ylmethyl)propanamide
CID 24697469
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068
acetamide;acetylene;(2S)-2-benzyloxolane;ethane
CID 144598785
(3S)-3-amino-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 67894474

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid (CID 143283887) is 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid is NC(CC1=CCC=C(CC2CCCO2)C=C1)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid?
The InChIKey is ZUAGYGJBVFZZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c16-14(15(17)18)10-12-4-1-3-11(6-7-12)9-13-5-2-8-19-13/h3-4,6-7,13-14H,1-2,5,8-10,16H2,(H,17,18).
What are the key properties of 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid?
2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(oxolan-2-ylmethyl)cyclohepta-1,4,6-trien-1-yl]propanoic acid is sourced from PubChem (CID 143283887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).