2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid

C16H19NO3S — CID 105057816

IUPAC2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCC(CO)(NCc1ccc(CC(=O)O)s1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-16(11-18,12-5-3-2-4-6-12)17-10-14-8-7-13(21-14)9-15(19)20/h2-8,17-18H,9-11H2,1H3,(H,19,20)
InChIKeyWXZFEFYKPWPWTK-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.37
Rot. Bonds7

About 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 105057816) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID105057816
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCC(CO)(NCc1ccc(CC(=O)O)s1)c1ccccc1
InChIInChI=1S/C16H19NO3S/c1-16(11-18,12-5-3-2-4-6-12)17-10-14-8-7-13(21-14)9-15(19)20/h2-8,17-18H,9-11H2,1H3,(H,19,20)
InChIKeyWXZFEFYKPWPWTK-UHFFFAOYSA-N
XLogP2.37
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-tert-butylthiophen-2-yl)methylamino]-2-phenylpropan-1-ol
CID 115742081
2-[5-[[2-(4-bromophenyl)propan-2-ylamino]methyl]thiophen-2-yl]acetic acid
CID 82887139
2-[(2-ethylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057863
3-[(1-hydroxy-2-phenylpropan-2-yl)amino]-2,2-dimethylpropanoic acid
CID 105057934
5-[(1-hydroxy-2-phenylpropan-2-yl)amino]pentanoic acid
CID 113411730
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-(2-hydroxyethylamino)-2-phenylpropan-1-ol
CID 115674879
2-phenyl-2-[(2,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 103793108
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-2-phenylpropan-1-ol
CID 115630548
2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 107862137
2-[5-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophen-2-yl]acetic acid
CID 113450026

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid (CID 105057816) is 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid is CC(CO)(NCc1ccc(CC(=O)O)s1)c1ccccc1.
What is the InChIKey of 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is WXZFEFYKPWPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-16(11-18,12-5-3-2-4-6-12)17-10-14-8-7-13(21-14)9-15(19)20/h2-8,17-18H,9-11H2,1H3,(H,19,20).
What are the key properties of 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 105057816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).