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

C16H23NO2S — CID 65058564

IUPAC3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCSc2ccccc21
InChIInChI=1S/C16H23NO2S/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)
InChIKeyRYDPOVCTHMQVGK-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.80
Rot. Bonds4

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

3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid (PubChem CID 65058564) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
PubChem CID65058564
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C1CCSc2ccccc21
InChIInChI=1S/C16H23NO2S/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)
InChIKeyRYDPOVCTHMQVGK-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,4-dihydro-2H-thiochromen-4-yl(ethyl)amino]propanoic acid
CID 65062660
3-[cyclopropyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid
CID 65055121
3-[tert-butyl(3,4-dihydro-2H-chromen-4-yl)amino]propanoic acid
CID 65058709
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-phenylpropanamide
CID 120587017
2-(3,4-dihydro-2H-thiochromen-4-ylsulfanyl)acetic acid
CID 59790427
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-ethylbutanamide
CID 79810400
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
3-(3,4-dihydro-2H-thiochromen-4-ylmethylamino)pyridine-4-carboxylic acid
CID 77105702
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(propan-2-ylamino)propanamide
CID 60854166

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid (CID 65058564) is 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C1CCSc2ccccc21.
What is the InChIKey of 3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid?
The InChIKey is RYDPOVCTHMQVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/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-thiochromen-4-yl)amino]propanoic acid?
3-[tert-butyl(3,4-dihydro-2H-thiochromen-4-yl)amino]propanoic acid has a molecular weight of 293.43 g/mol, XLogP of 3.80, 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-thiochromen-4-yl)amino]propanoic acid is sourced from PubChem (CID 65058564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).