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

C18H26N6O4S — CID 118506195

IUPAC(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(S(C)(=O)=O)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O4S/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/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyVARRNSPGYGQLNG-GJZGRUSLSA-N
MW422.51 g/mol
LogP0.90
Rot. Bonds9

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

(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506195) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506195
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(N2CC(S(C)(=O)=O)C2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H26N6O4S/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/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23)/t14-,15-/m0/s1
InChIKeyVARRNSPGYGQLNG-GJZGRUSLSA-N
XLogP0.90
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(2S,3R)-3-carboxy-4,4-dimethyl-2-(2H-tetrazol-5-yl)pentyl]pyridin-2-yl]amino]ethylazanium;2,2,2-trifluoroacetate
CID 118499965
(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506130
(2S)-2-[(1S)-2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506148
2-[2-[6-[(3-amino-4,4,4-trifluorobutyl)amino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123875299
2-[2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123995800
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
ethane;(2S)-2-[(1S)-2-[6-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957688
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 171928355
(2R)-2-[(1S)-2-[6-(2-aminoethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 171929809
(2S)-2-[(1S)-2-(6-piperidin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499784
(2S)-2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499837
2-[(1S)-2-[6-(2-hydroxyethylamino)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499841

Frequently Asked Questions

What is the IUPAC name of (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 (2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506195) is (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 (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 (2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is 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 (2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is VARRNSPGYGQLNG-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N6O4S/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/h4-5,8,11,13-15H,6-7,9-10H2,1-3H3,(H,25,26)(H,20,21,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(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 422.51 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 118506195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).