3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid

C16H23NO3 — CID 65058709

IUPAC3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOc2ccccc21
InChIInChI=1S/C16H23NO3/c1-16(2,3)17(10-8-15(18)19)13-9-11-20-14-7-5-4-6-12(13)14/h4-7,13H,8-11H2,1-3H3,(H,18,19)
InChIKeyVHAIDYKSOQCVTL-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.09
Rot. Bonds4

About 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid

3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid (PubChem CID 65058709) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
PubChem CID65058709
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCOc2ccccc21
InChIInChI=1S/C16H23NO3/c1-16(2,3)17(10-8-15(18)19)13-9-11-20-14-7-5-4-6-12(13)14/h4-7,13H,8-11H2,1-3H3,(H,18,19)
InChIKeyVHAIDYKSOQCVTL-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
CID 65054445
3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65058564
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2,2-dimethylpropyl)-1-methylurea
CID 110750879
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
CID 104772494
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
2-[3,4-dihydro-2H-chromen-4-yl(2-methylpropyl)amino]acetic acid
CID 65064001
5-(3,4-dihydro-2H-chromen-4-ylamino)-5-oxopentanoic acid
CID 43580055
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
N-(3,4-dihydro-2H-chromen-4-yl)-N-methylpentanamide
CID 110751142
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid (CID 65058709) is 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C1CCOc2ccccc21.
What is the InChIKey of 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid?
The InChIKey is VHAIDYKSOQCVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)17(10-8-15(18)19)13-9-11-20-14-7-5-4-6-12(13)14/h4-7,13H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid?
3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid is sourced from PubChem (CID 65058709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).