(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

C22H22N4O4S — CID 70285041

IUPAC(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(CN2CNc3cnccc32)cc1
InChIInChI=1S/C22H22N4O4S/c27-22(28)19(12-16-4-2-1-3-5-16)25-31(29,30)18-8-6-17(7-9-18)14-26-15-24-20-13-23-11-10-21(20)26/h1-11,13,19,24-25H,12,14-15H2,(H,27,28)/t19-/m0/s1
InChIKeyNBJGTXBGSGRUAG-IBGZPJMESA-N
MW438.51 g/mol
LogP2.45
Rot. Bonds8

About (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 70285041) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID70285041
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(CN2CNc3cnccc32)cc1
InChIInChI=1S/C22H22N4O4S/c27-22(28)19(12-16-4-2-1-3-5-16)25-31(29,30)18-8-6-17(7-9-18)14-26-15-24-20-13-23-11-10-21(20)26/h1-11,13,19,24-25H,12,14-15H2,(H,27,28)/t19-/m0/s1
InChIKeyNBJGTXBGSGRUAG-IBGZPJMESA-N
XLogP2.45
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
methyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 70283537
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 61136519
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566
(2S)-2-[(4-cyclohexylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45290696
2-chloroacetaldehyde;(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 87106127
N-[(2S)-1-ethoxy-3-phenylpropan-2-yl]-4-[(2-methyl-2,3-dihydroimidazo[4,5-c]pyridin-1-yl)methyl]benzenesulfonamide
CID 67625345
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 70285041) is (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(CN2CNc3cnccc32)cc1.
What is the InChIKey of (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is NBJGTXBGSGRUAG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-22(28)19(12-16-4-2-1-3-5-16)25-31(29,30)18-8-6-17(7-9-18)14-26-15-24-20-13-23-11-10-21(20)26/h1-11,13,19,24-25H,12,14-15H2,(H,27,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 438.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2,3-dihydroimidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70285041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).