thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate

C8H11NO3S — CID 66167892

IUPACthiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
SMILESNCC(O)C(=O)OCc1cccs1
InChIInChI=1S/C8H11NO3S/c9-4-7(10)8(11)12-5-6-2-1-3-13-6/h1-3,7,10H,4-5,9H2
InChIKeyYXFSEPKNANSSGU-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.11
Rot. Bonds4

About thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate

thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate (PubChem CID 66167892) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
PubChem CID66167892
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Namethiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
SMILESNCC(O)C(=O)OCc1cccs1
InChIInChI=1S/C8H11NO3S/c9-4-7(10)8(11)12-5-6-2-1-3-13-6/h1-3,7,10H,4-5,9H2
InChIKeyYXFSEPKNANSSGU-UHFFFAOYSA-N
XLogP0.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
thiophen-2-ylmethyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451050
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
2,3-dihydroxypropyl 2-hydroxy-3-thiophen-2-ylpropanoate
CID 139951831
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
(2R)-2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 39236389
2-hydroxy-3-thiophen-2-ylpropanoic acid
CID 57167888
ethyl acetate;2-(methoxymethyl)thiophene
CID 174707277
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate?
The IUPAC name of thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate (CID 66167892) is thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate.
What is the SMILES notation for thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate?
The canonical SMILES for thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate is NCC(O)C(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate?
The InChIKey is YXFSEPKNANSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c9-4-7(10)8(11)12-5-6-2-1-3-13-6/h1-3,7,10H,4-5,9H2.
What are the key properties of thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate?
thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate has a molecular weight of 201.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate is sourced from PubChem (CID 66167892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).