3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid

C12H15NO3 — CID 117116183

IUPAC3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1C1(O)CC1
InChIInChI=1S/C12H15NO3/c13-7-9(11(14)15)8-3-1-2-4-10(8)12(16)5-6-12/h1-4,9,16H,5-7,13H2,(H,14,15)
InChIKeyIQMICQDTAKGFST-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.79
Rot. Bonds4

About 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid

3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid (PubChem CID 117116183) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
PubChem CID117116183
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccccc1C1(O)CC1
InChIInChI=1S/C12H15NO3/c13-7-9(11(14)15)8-3-1-2-4-10(8)12(16)5-6-12/h1-4,9,16H,5-7,13H2,(H,14,15)
InChIKeyIQMICQDTAKGFST-UHFFFAOYSA-N
XLogP0.79
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid (CID 117116183) is 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid is NCC(C(=O)O)c1ccccc1C1(O)CC1.
What is the InChIKey of 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid?
The InChIKey is IQMICQDTAKGFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-7-9(11(14)15)8-3-1-2-4-10(8)12(16)5-6-12/h1-4,9,16H,5-7,13H2,(H,14,15).
What are the key properties of 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid?
3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid is sourced from PubChem (CID 117116183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).