3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid

C16H25NO3 — CID 82315680

IUPAC3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(C(O)C(C)NCCC(=O)O)c1C
InChIInChI=1S/C16H25NO3/c1-9-8-10(2)12(4)15(11(9)3)16(20)13(5)17-7-6-14(18)19/h8,13,16-17,20H,6-7H2,1-5H3,(H,18,19)
InChIKeyGSABHYCDTIQVBH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.41
Rot. Bonds6

About 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid

3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid (PubChem CID 82315680) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid
PubChem CID82315680
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid
SMILESCc1cc(C)c(C)c(C(O)C(C)NCCC(=O)O)c1C
InChIInChI=1S/C16H25NO3/c1-9-8-10(2)12(4)15(11(9)3)16(20)13(5)17-7-6-14(18)19/h8,13,16-17,20H,6-7H2,1-5H3,(H,18,19)
InChIKeyGSABHYCDTIQVBH-UHFFFAOYSA-N
XLogP2.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-hydroxy-1-phenylpropan-2-yl)amino]propanoic acid
CID 4299373
2-(butan-2-ylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 82315664
4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349215
2-(cyclopropylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 82296030
3-[[1-(4-acetamidophenyl)-1-hydroxypropan-2-yl]amino]propanoic acid
CID 82314646
4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349217
2-(propylamino)-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 82314916
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
2-(2-methoxyethylamino)-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 82314934
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
CID 171863166

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid (CID 82315680) is 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid is Cc1cc(C)c(C)c(C(O)C(C)NCCC(=O)O)c1C.
What is the InChIKey of 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid?
The InChIKey is GSABHYCDTIQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9-8-10(2)12(4)15(11(9)3)16(20)13(5)17-7-6-14(18)19/h8,13,16-17,20H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid?
3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 82315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).