2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid

C17H18N2O4 — CID 67083610

IUPAC2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
SMILESC[C@@H](Cc1ccccc1C(=O)O)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-12(10-14-4-2-3-5-15(14)16(20)21)19(17(22)23)11-13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyFGYDJRWTMZNPGB-LBPRGKRZSA-N
MW314.34 g/mol
LogP2.89
Rot. Bonds6

About 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid

2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid (PubChem CID 67083610) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid.

Molecular Properties

Compound Name2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
PubChem CID67083610
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
SMILESC[C@@H](Cc1ccccc1C(=O)O)N(Cc1ccncc1)C(=O)O
InChIInChI=1S/C17H18N2O4/c1-12(10-14-4-2-3-5-15(14)16(20)21)19(17(22)23)11-13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1
InChIKeyFGYDJRWTMZNPGB-LBPRGKRZSA-N
XLogP2.89
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
benzyl(butan-2-yl)carbamic acid
CID 18954164
benzyl-[(2S)-1-oxo-1-pyridin-4-ylpropan-2-yl]carbamic acid
CID 66717061
2-ethylbenzoic acid;tungsten
CID 23518478
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
[(2S)-1-[methyl(propan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-(pyridin-4-ylmethyl)carbamic acid;hydrochloride
CID 66988425
3-(2-hydroxypropyl)pyridine-4-carboxylic acid
CID 165349315
2-[acetyl(benzyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 133214013
2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 113354301
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
2-[(2S)-2-(carboxyamino)propyl]benzoic acid
CID 69006409
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
CID 43572310

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid?
The IUPAC name of 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid (CID 67083610) is 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid.
What is the SMILES notation for 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid?
The canonical SMILES for 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid is C[C@@H](Cc1ccccc1C(=O)O)N(Cc1ccncc1)C(=O)O.
What is the InChIKey of 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid?
The InChIKey is FGYDJRWTMZNPGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(10-14-4-2-3-5-15(14)16(20)21)19(17(22)23)11-13-6-8-18-9-7-13/h2-9,12H,10-11H2,1H3,(H,20,21)(H,22,23)/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid?
2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid has a molecular weight of 314.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid is sourced from PubChem (CID 67083610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).