2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid

C16H16ClNO3 — CID 3539570

IUPAC2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
SMILESCC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClNO3/c1-16(18,15(19)20)12-5-3-7-14(9-12)21-10-11-4-2-6-13(17)8-11/h2-9H,10,18H2,1H3,(H,19,20)
InChIKeyHUBAYVPKJQJYSB-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.18
Rot. Bonds5

About 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid

2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid (PubChem CID 3539570) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
PubChem CID3539570
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
SMILESCC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C16H16ClNO3/c1-16(18,15(19)20)12-5-3-7-14(9-12)21-10-11-4-2-6-13(17)8-11/h2-9H,10,18H2,1H3,(H,19,20)
InChIKeyHUBAYVPKJQJYSB-UHFFFAOYSA-N
XLogP3.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid (CID 3539570) is 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid is CC(N)(C(=O)O)c1cccc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
The InChIKey is HUBAYVPKJQJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-16(18,15(19)20)12-5-3-7-14(9-12)21-10-11-4-2-6-13(17)8-11/h2-9H,10,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid?
2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[(3-chlorophenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 3539570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).