(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid

C17H18ClFN2O2 — CID 66725010

IUPAC(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C17H18ClFN2O2/c18-15-5-4-12(13(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-14(19)6-11/h1-7,13,21H,8-10,20H2,(H,22,23)/t13-/m0/s1
InChIKeyUEHUHIYKLRZEGU-ZDUSSCGKSA-N
MW336.79 g/mol
LogP3.61
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid (PubChem CID 66725010) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
PubChem CID66725010
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C17H18ClFN2O2/c18-15-5-4-12(13(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-14(19)6-11/h1-7,13,21H,8-10,20H2,(H,22,23)/t13-/m0/s1
InChIKeyUEHUHIYKLRZEGU-ZDUSSCGKSA-N
XLogP3.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
CID 66725148
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
CID 66724823
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
4-chloro-3-[(3-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738724
2-chloro-N-[(3-fluorophenyl)methyl]-5-methylsulfonylaniline
CID 43682077
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
CID 66725155
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid (CID 66725010) is (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccc(F)c2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid?
The InChIKey is UEHUHIYKLRZEGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c18-15-5-4-12(13(9-20)8-17(22)23)7-16(15)21-10-11-2-1-3-14(19)6-11/h1-7,13,21H,8-10,20H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-3-[(3-fluorophenyl)methylamino]phenyl]butanoic acid has a molecular weight of 336.79 g/mol, XLogP of 3.61, 7 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-fluorophenyl)methylamino]phenyl]butanoic acid is sourced from PubChem (CID 66725010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).