3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid

C14H19NO2S — CID 116937979

IUPAC3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H19NO2S/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8,12H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeySUMDUYKJOUVNCT-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid

3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid (PubChem CID 116937979) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
PubChem CID116937979
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H19NO2S/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8,12H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeySUMDUYKJOUVNCT-UHFFFAOYSA-N
XLogP2.84
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2,2-dimethyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 116937900
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
[1-[amino(3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropyl]methanol
CID 116943281
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid (CID 116937979) is 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(N)c1ccc2c(c1)CCCS2.
What is the InChIKey of 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid?
The InChIKey is SUMDUYKJOUVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(2,13(16)17)12(15)10-5-6-11-9(8-10)4-3-7-18-11/h5-6,8,12H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid?
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid has a molecular weight of 265.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116937979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).