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

C16H21N5O4S — CID 118505973

IUPAC(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H21N5O4S/c1-2-3-12(16(22)23)13(15-18-20-21-19-15)8-10-4-7-14(17-9-10)26(24,25)11-5-6-11/h4,7,9,11-13H,2-3,5-6,8H2,1H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyRMQGKCQMORSSLM-STQMWFEESA-N
MW379.44 g/mol
LogP1.36
Rot. Bonds9

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

(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118505973) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118505973
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1
InChIInChI=1S/C16H21N5O4S/c1-2-3-12(16(22)23)13(15-18-20-21-19-15)8-10-4-7-14(17-9-10)26(24,25)11-5-6-11/h4,7,9,11-13H,2-3,5-6,8H2,1H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1
InChIKeyRMQGKCQMORSSLM-STQMWFEESA-N
XLogP1.36
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid with MolForge

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Related Compounds

3-Cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)propanoic acid
CID 58935723
(2S)-2-[(1S)-2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118505977
(2S)-4-methyl-2-[(1S)-2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506195
(2S)-2-[(1S)-2-pyridin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506252
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 122694156
2-(2-methylpropyl)-5-[5-(4-sulfamoylphenyl)-2-pyridinyl]-3-(2H-tetrazol-5-yl)pentanoic acid
CID 123252483
4-methyl-2-[2-[6-(3-methylsulfonylazetidin-1-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123593070
2-[2-pyridin-4-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123713309
2-[2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123769824
2-[2-pyridin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123776260
2-[(1S)-2-pyridin-3-yl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240308
(3S)-3-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264691

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118505973) is (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc(S(=O)(=O)C2CC2)nc1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is RMQGKCQMORSSLM-STQMWFEESA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-2-3-12(16(22)23)13(15-18-20-21-19-15)8-10-4-7-14(17-9-10)26(24,25)11-5-6-11/h4,7,9,11-13H,2-3,5-6,8H2,1H3,(H,22,23)(H,18,19,20,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(6-cyclopropylsulfonyl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118505973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).