4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

C18H22N4O3S — CID 118776012

IUPAC4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCSCC[C@H](N)C(=O)N1CCc2nc(-c3ccc(C(=O)O)cc3)[nH]c2C1
InChIInChI=1S/C18H22N4O3S/c1-26-9-7-13(19)17(23)22-8-6-14-15(10-22)21-16(20-14)11-2-4-12(5-3-11)18(24)25/h2-5,13H,6-10,19H2,1H3,(H,20,21)(H,24,25)/t13-/m0/s1
InChIKeySDCWEPFTYZNAAY-ZDUSSCGKSA-N
MW374.47 g/mol
LogP1.74
Rot. Bonds6

About 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (PubChem CID 118776012) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
PubChem CID118776012
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESCSCC[C@H](N)C(=O)N1CCc2nc(-c3ccc(C(=O)O)cc3)[nH]c2C1
InChIInChI=1S/C18H22N4O3S/c1-26-9-7-13(19)17(23)22-8-6-14-15(10-22)21-16(20-14)11-2-4-12(5-3-11)18(24)25/h2-5,13H,6-10,19H2,1H3,(H,20,21)(H,24,25)/t13-/m0/s1
InChIKeySDCWEPFTYZNAAY-ZDUSSCGKSA-N
XLogP1.74
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(morpholine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
CID 91767992
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CID 91797048
2-phenyl-1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 72882017
4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
CID 91778749
(2S)-2-ethylsulfanyl-1-[2-(4-methoxyphenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 97435799
4-[5-(2-propan-2-ylsulfanylethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzamide
CID 91761222
1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butane-1,2-dione
CID 72843643
3-[5-[2-(2-oxopyrrolidin-1-yl)propanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
CID 91771641
2-amino-4-methylsulfanyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-1-one;hydrochloride
CID 119033267
4-[5-(6-aminopyridine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzamide
CID 91782580
butyl 2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 72863884
4-[5-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzamide
CID 91839064

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (CID 118776012) is 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is CSCC[C@H](N)C(=O)N1CCc2nc(-c3ccc(C(=O)O)cc3)[nH]c2C1.
What is the InChIKey of 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The InChIKey is SDCWEPFTYZNAAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-26-9-7-13(19)17(23)22-8-6-14-15(10-22)21-16(20-14)11-2-4-12(5-3-11)18(24)25/h2-5,13H,6-10,19H2,1H3,(H,20,21)(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid has a molecular weight of 374.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 118776012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).