3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid

C14H19NO3 — CID 117376382

IUPAC3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid
SMILESCC1(C)CCc2ccc(C(CN)C(=O)O)cc2O1
InChIInChI=1S/C14H19NO3/c1-14(2)6-5-9-3-4-10(7-12(9)18-14)11(8-15)13(16)17/h3-4,7,11H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyVCYWVODKBRBENW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds3

About 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid

3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid (PubChem CID 117376382) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid
PubChem CID117376382
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid
SMILESCC1(C)CCc2ccc(C(CN)C(=O)O)cc2O1
InChIInChI=1S/C14H19NO3/c1-14(2)6-5-9-3-4-10(7-12(9)18-14)11(8-15)13(16)17/h3-4,7,11H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyVCYWVODKBRBENW-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid?
The IUPAC name of 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid (CID 117376382) is 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid is CC1(C)CCc2ccc(C(CN)C(=O)O)cc2O1.
What is the InChIKey of 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid?
The InChIKey is VCYWVODKBRBENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2)6-5-9-3-4-10(7-12(9)18-14)11(8-15)13(16)17/h3-4,7,11H,5-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid?
3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,2-dimethyl-3,4-dihydrochromen-7-yl)propanoic acid is sourced from PubChem (CID 117376382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).