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

C17H22N6O2 — CID 118506152

IUPAC(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)C1=NNNN1
InChIInChI=1S/C17H22N6O2/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/h4-6,8-9,13-14,22-23H,2-3,7,18H2,1H3,(H,20,21)(H,24,25)/t13-,14-/m0/s1
InChIKeyHJXBHXSOZZVKTI-KBPBESRZSA-N
MW342.40 g/mol
LogP1.40
Rot. Bonds7

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

(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506152) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506152
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)C1=NNNN1
InChIInChI=1S/C17H22N6O2/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/h4-6,8-9,13-14,22-23H,2-3,7,18H2,1H3,(H,20,21)(H,24,25)/t13-,14-/m0/s1
InChIKeyHJXBHXSOZZVKTI-KBPBESRZSA-N
XLogP1.40
TPSA124.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506152) is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)C1=NNNN1.
What is the InChIKey of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is HJXBHXSOZZVKTI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N6O2/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/h4-6,8-9,13-14,22-23H,2-3,7,18H2,1H3,(H,20,21)(H,24,25)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2,3-dihydro-1H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).