(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid

C16H18ClN3O2 — CID 66724823

IUPAC(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccnc2)c1
InChIInChI=1S/C16H18ClN3O2/c17-14-4-3-12(13(8-18)7-16(21)22)6-15(14)20-10-11-2-1-5-19-9-11/h1-6,9,13,20H,7-8,10,18H2,(H,21,22)/t13-/m0/s1
InChIKeyGKCPKDQNXJAHCW-ZDUSSCGKSA-N
MW319.79 g/mol
LogP2.86
Rot. Bonds7

About (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid (PubChem CID 66724823) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
PubChem CID66724823
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccnc2)c1
InChIInChI=1S/C16H18ClN3O2/c17-14-4-3-12(13(8-18)7-16(21)22)6-15(14)20-10-11-2-1-5-19-9-11/h1-6,9,13,20H,7-8,10,18H2,(H,21,22)/t13-/m0/s1
InChIKeyGKCPKDQNXJAHCW-ZDUSSCGKSA-N
XLogP2.86
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
N-(2-chlorophenyl)-6-methyl-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109329921
(3R)-3-(3,4-dichlorophenyl)-4-pyridin-3-ylbutan-1-amine
CID 118689235
N-(2,5-dichlorophenyl)-2-(pyridin-3-ylmethylamino)pyridine-4-carboxamide
CID 109171976
4-amino-3-(5-chloro-3-pyridinyl)butanoic acid
CID 84680612
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
N-(2-chlorophenyl)-6-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109349914
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid (CID 66724823) is (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)c(NCc2cccnc2)c1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid?
The InChIKey is GKCPKDQNXJAHCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-14-4-3-12(13(8-18)7-16(21)22)6-15(14)20-10-11-2-1-5-19-9-11/h1-6,9,13,20H,7-8,10,18H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid has a molecular weight of 319.79 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-3-(pyridin-3-ylmethylamino)phenyl]butanoic acid is sourced from PubChem (CID 66724823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).