2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid

C11H12ClNO3S — CID 117437097

IUPAC2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(OC2CSC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO3S/c12-8-3-6(10(13)11(14)15)1-2-9(8)16-7-4-17-5-7/h1-3,7,10H,4-5,13H2,(H,14,15)
InChIKeyLBVOYZBVVDWSCB-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.92
Rot. Bonds4

About 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid

2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid (PubChem CID 117437097) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
PubChem CID117437097
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
SMILESNC(C(=O)O)c1ccc(OC2CSC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO3S/c12-8-3-6(10(13)11(14)15)1-2-9(8)16-7-4-17-5-7/h1-3,7,10H,4-5,13H2,(H,14,15)
InChIKeyLBVOYZBVVDWSCB-UHFFFAOYSA-N
XLogP1.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
3-[3-chloro-4-(thietan-3-yloxy)phenyl]propanoic acid
CID 117434667
3-amino-3-(3-chloro-4-cyclobutyloxyphenyl)propanoic acid
CID 117427330
(2S)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetic acid
CID 11401421
(2S)-2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 66513349
2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 77129521
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431954
(2R)-2-amino-2-(3-chloro-4-methylphenyl)acetic acid
CID 130742447
2-[3-chloro-4-(thiolan-3-yloxy)phenyl]propan-1-ol
CID 117434756
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid (CID 117437097) is 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid is NC(C(=O)O)c1ccc(OC2CSC2)c(Cl)c1.
What is the InChIKey of 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid?
The InChIKey is LBVOYZBVVDWSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-8-3-6(10(13)11(14)15)1-2-9(8)16-7-4-17-5-7/h1-3,7,10H,4-5,13H2,(H,14,15).
What are the key properties of 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid?
2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid has a molecular weight of 273.74 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid is sourced from PubChem (CID 117437097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).