ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C20H32N6O4S — CID 144957695

IUPACethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(S(C)(=O)=O)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O4S.C2H6/c1-11(2)6-15(18(25)26)14(17-20-22-23-21-17)7-12-4-5-16(19-8-12)24-9-13(10-24)29(3,27)28;1-2/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23);1-2H3/t14-,15-;/m0./s1
InChIKeyJLYZGFIPGPCCIW-YYLIZZNMSA-N
MW452.58 g/mol
LogP1.93
Rot. Bonds9

About ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 144957695) has the molecular formula C20H32N6O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Nameethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID144957695
Molecular FormulaC20H32N6O4S
Molecular Weight452.58 g/mol
Exact Mass452.22
IUPAC Nameethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(S(C)(=O)=O)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O4S.C2H6/c1-11(2)6-15(18(25)26)14(17-20-22-23-21-17)7-12-4-5-16(19-8-12)24-9-13(10-24)29(3,27)28;1-2/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23);1-2H3/t14-,15-;/m0./s1
InChIKeyJLYZGFIPGPCCIW-YYLIZZNMSA-N
XLogP1.93
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 144957695) is ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CC.CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(S(C)(=O)=O)C2)nc1)c1nn[nH]n1.
What is the InChIKey of ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is JLYZGFIPGPCCIW-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H26N6O4S.C2H6/c1-11(2)6-15(18(25)26)14(17-20-22-23-21-17)7-12-4-5-16(19-8-12)24-9-13(10-24)29(3,27)28;1-2/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23);1-2H3/t14-,15-;/m0./s1.
What are the key properties of ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 452.58 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 144957695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).