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

C16H17Cl2NO3 — CID 66724800

IUPAC(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cccc(O)c2)c1
InChIInChI=1S/C16H16ClNO3.ClH/c17-15-5-4-10(12(9-18)8-16(20)21)7-14(15)11-2-1-3-13(19)6-11;/h1-7,12,19H,8-9,18H2,(H,20,21);1H/t12-;/m0./s1
InChIKeyXBPUEXGRHPYNFN-YDALLXLXSA-N
MW342.22 g/mol
LogP3.65
Rot. Bonds5

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

(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (PubChem CID 66724800) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
PubChem CID66724800
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
SMILESCl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cccc(O)c2)c1
InChIInChI=1S/C16H16ClNO3.ClH/c17-15-5-4-10(12(9-18)8-16(20)21)7-14(15)11-2-1-3-13(19)6-11;/h1-7,12,19H,8-9,18H2,(H,20,21);1H/t12-;/m0./s1
InChIKeyXBPUEXGRHPYNFN-YDALLXLXSA-N
XLogP3.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-4-amino-3-[4-chloro-3-(3-chloro-4-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66725043
(3R)-4-amino-3-[4-chloro-3-(3-cyano-5-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66724787
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014
3-[5-(1-aminoethyl)-2-chlorophenyl]phenol
CID 115046198
5-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]thiophene-3-carboxylic acid;hydrochloride
CID 66724976
(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
CID 66725155
(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
CID 57392797
(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
CID 66725010
3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
CID 66725148
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride (CID 66724800) is (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is Cl.NC[C@H](CC(=O)O)c1ccc(Cl)c(-c2cccc(O)c2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is XBPUEXGRHPYNFN-YDALLXLXSA-N. The full InChI is InChI=1S/C16H16ClNO3.ClH/c17-15-5-4-10(12(9-18)8-16(20)21)7-14(15)11-2-1-3-13(19)6-11;/h1-7,12,19H,8-9,18H2,(H,20,21);1H/t12-;/m0./s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride?
(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 342.22 g/mol, XLogP of 3.65, 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-hydroxyphenyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 66724800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).