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

C15H17NO3S — CID 107862137

IUPAC2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CN[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C15H17NO3S/c17-10-14(11-4-2-1-3-5-11)16-9-13-7-6-12(20-13)8-15(18)19/h1-7,14,16-17H,8-10H2,(H,18,19)/t14-/m1/s1
InChIKeyCWZUAVJILLQSNE-CQSZACIVSA-N
MW291.37 g/mol
LogP2.20
Rot. Bonds7

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

2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 107862137) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
PubChem CID107862137
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CN[C@H](CO)c2ccccc2)s1
InChIInChI=1S/C15H17NO3S/c17-10-14(11-4-2-1-3-5-11)16-9-13-7-6-12(20-13)8-15(18)19/h1-7,14,16-17H,8-10H2,(H,18,19)/t14-/m1/s1
InChIKeyCWZUAVJILLQSNE-CQSZACIVSA-N
XLogP2.20
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
2-[5-(hydroxymethyl)thiophen-2-yl]acetic acid
CID 82885627
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75448635
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
(2R)-2-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]-2-phenylethanol
CID 103766281
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
2-[5-[[1-(1,3-thiazol-2-yl)propylamino]methyl]thiophen-2-yl]acetic acid
CID 82894965
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
methyl 2-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]benzoate
CID 103922980

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid (CID 107862137) is 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CN[C@H](CO)c2ccccc2)s1.
What is the InChIKey of 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is CWZUAVJILLQSNE-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17NO3S/c17-10-14(11-4-2-1-3-5-11)16-9-13-7-6-12(20-13)8-15(18)19/h1-7,14,16-17H,8-10H2,(H,18,19)/t14-/m1/s1.
What are the key properties of 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 107862137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).