2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid

C15H13Cl2NO3 — CID 46226980

IUPAC2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)cc2)c1)C(=O)O
InChIInChI=1S/C15H13Cl2NO3/c16-12-6-8(7-13(18)15(20)21)5-11(14(12)17)9-1-3-10(19)4-2-9/h1-6,13,19H,7,18H2,(H,20,21)
InChIKeyRFXPTDCSTGUROQ-UHFFFAOYSA-N
MW326.18 g/mol
LogP3.32
Rot. Bonds4

About 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid

2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid (PubChem CID 46226980) has the molecular formula C15H13Cl2NO3 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid
PubChem CID46226980
Molecular FormulaC15H13Cl2NO3
Molecular Weight326.18 g/mol
Exact Mass325.03
IUPAC Name2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)cc2)c1)C(=O)O
InChIInChI=1S/C15H13Cl2NO3/c16-12-6-8(7-13(18)15(20)21)5-11(14(12)17)9-1-3-10(19)4-2-9/h1-6,13,19H,7,18H2,(H,20,21)
InChIKeyRFXPTDCSTGUROQ-UHFFFAOYSA-N
XLogP3.32
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid (CID 46226980) is 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid is NC(Cc1cc(Cl)c(Cl)c(-c2ccc(O)cc2)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid?
The InChIKey is RFXPTDCSTGUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO3/c16-12-6-8(7-13(18)15(20)21)5-11(14(12)17)9-1-3-10(19)4-2-9/h1-6,13,19H,7,18H2,(H,20,21).
What are the key properties of 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid?
2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid has a molecular weight of 326.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,4-dichloro-5-(4-hydroxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 46226980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).