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

C17H20N6O2 — CID 118499839

IUPAC(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1
InChIInChI=1S/C17H20N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)7-10-4-5-15-11(6-10)8-12(18)9-19-15/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyXCWOMXLHJPEDBY-KBPBESRZSA-N
MW340.39 g/mol
LogP2.16
Rot. Bonds7

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

(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118499839) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118499839
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1
InChIInChI=1S/C17H20N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)7-10-4-5-15-11(6-10)8-12(18)9-19-15/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1
InChIKeyXCWOMXLHJPEDBY-KBPBESRZSA-N
XLogP2.16
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118499839) is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is XCWOMXLHJPEDBY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-2-3-13(17(24)25)14(16-20-22-23-21-16)7-10-4-5-15-11(6-10)8-12(18)9-19-15/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 340.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118499839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).