(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid

C16H17ClN2O4 — CID 57392797

IUPAC(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2cc[n+]([O-])cc2)c1
InChIInChI=1S/C16H17ClN2O4/c17-14-2-1-12(13(9-18)8-16(20)21)7-15(14)23-10-11-3-5-19(22)6-4-11/h1-7,13H,8-10,18H2,(H,20,21)/t13-/m0/s1
InChIKeyDCLOELGEJBLWBZ-ZDUSSCGKSA-N
MW336.78 g/mol
LogP2.07
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid (PubChem CID 57392797) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
PubChem CID57392797
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2cc[n+]([O-])cc2)c1
InChIInChI=1S/C16H17ClN2O4/c17-14-2-1-12(13(9-18)8-16(20)21)7-15(14)23-10-11-3-5-19(22)6-4-11/h1-7,13H,8-10,18H2,(H,20,21)/t13-/m0/s1
InChIKeyDCLOELGEJBLWBZ-ZDUSSCGKSA-N
XLogP2.07
TPSA99.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-amino-3-[4-chloro-3-(3-hydroxyphenyl)phenyl]butanoic acid;hydrochloride
CID 66724800
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
4-amino-3-[4-(methoxymethyl)phenyl]butanoic acid
CID 66098947
(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-fluorophenyl)methylamino]phenyl]butanoic acid
CID 66725010
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
(3R)-4-amino-3-[4-chloro-3-[(3-nitrophenyl)methyl]phenyl]butanoic acid;hydrochloride
CID 66725155
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
CID 66724823
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
4-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid;hydrochloride
CID 66724877
3-[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chlorophenyl]-5-chlorobenzoic acid
CID 66725014

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid (CID 57392797) is (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(OCc2cc[n+]([O-])cc2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid?
The InChIKey is DCLOELGEJBLWBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-14-2-1-12(13(9-18)8-16(20)21)7-15(14)23-10-11-3-5-19(22)6-4-11/h1-7,13H,8-10,18H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid has a molecular weight of 336.78 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-[(1-oxidopyridin-1-ium-4-yl)methoxy]phenyl]butanoic acid is sourced from PubChem (CID 57392797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).