(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid

C15H22N4O4S2 — CID 67837046

IUPAC(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)O
InChIInChI=1S/C15H22N4O4S2/c1-10-17-12-5-7-16-11(14(12)18-10)4-3-9-25(22,23)19-13(15(20)21)6-8-24-2/h5,7,13,19H,3-4,6,8-9H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyLVSAVAYLOOEVLN-ZDUSSCGKSA-N
MW386.50 g/mol
LogP1.32
Rot. Bonds10

About (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 67837046) has the molecular formula C15H22N4O4S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID67837046
Molecular FormulaC15H22N4O4S2
Molecular Weight386.50 g/mol
Exact Mass386.11
IUPAC Name(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)O
InChIInChI=1S/C15H22N4O4S2/c1-10-17-12-5-7-16-11(14(12)18-10)4-3-9-25(22,23)19-13(15(20)21)6-8-24-2/h5,7,13,19H,3-4,6,8-9H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1
InChIKeyLVSAVAYLOOEVLN-ZDUSSCGKSA-N
XLogP1.32
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]hexanoate
CID 67836192
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
CID 67835969
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
2-(cyclopropylmethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 64987474
(2R)-2-[(1,2-dimethylimidazol-4-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906609
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3157171
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid (CID 67837046) is (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)CCCc1nccc2[nH]c(C)nc12)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LVSAVAYLOOEVLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O4S2/c1-10-17-12-5-7-16-11(14(12)18-10)4-3-9-25(22,23)19-13(15(20)21)6-8-24-2/h5,7,13,19H,3-4,6,8-9H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 386.50 g/mol, XLogP of 1.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67837046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).