(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride

C16H16Cl3NO3 — CID 66725043

IUPAC(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C16H15Cl2NO3.ClH/c17-13-3-1-9(11(8-19)7-16(21)22)5-12(13)10-2-4-15(20)14(18)6-10;/h1-6,11,20H,7-8,19H2,(H,21,22);1H/t11-;/m0./s1
InChIKeyJTECOOMFMFEVKD-MERQFXBCSA-N
MW376.67 g/mol
LogP4.30
Rot. Bonds5

About (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride

(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (PubChem CID 66725043) has the molecular formula C16H16Cl3NO3 and a molecular weight of 376.67 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
PubChem CID66725043
Molecular FormulaC16H16Cl3NO3
Molecular Weight376.67 g/mol
Exact Mass375.02
IUPAC Name(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C16H15Cl2NO3.ClH/c17-13-3-1-9(11(8-19)7-16(21)22)5-12(13)10-2-4-15(20)14(18)6-10;/h1-6,11,20H,7-8,19H2,(H,21,22);1H/t11-;/m0./s1
InChIKeyJTECOOMFMFEVKD-MERQFXBCSA-N
XLogP4.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.67
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (CID 66725043) is (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is Cl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is JTECOOMFMFEVKD-MERQFXBCSA-N. The full InChI is InChI=1S/C16H15Cl2NO3.ClH/c17-13-3-1-9(11(8-19)7-16(21)22)5-12(13)10-2-4-15(20)14(18)6-10;/h1-6,11,20H,7-8,19H2,(H,21,22);1H/t11-;/m0./s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 376.67 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 66725043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).