(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

C18H22N6O2 — CID 118506031

IUPAC(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-10(2)5-15(18(25)26)14(17-21-23-24-22-17)7-11-3-4-16-12(6-11)8-13(19)9-20-16/h3-4,6,8-10,14-15H,5,7,19H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyIMZDZMFFIWBVLW-GJZGRUSLSA-N
MW354.41 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid

(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (PubChem CID 118506031) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
PubChem CID118506031
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-10(2)5-15(18(25)26)14(17-21-23-24-22-17)7-11-3-4-16-12(6-11)8-13(19)9-20-16/h3-4,6,8-10,14-15H,5,7,19H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1
InChIKeyIMZDZMFFIWBVLW-GJZGRUSLSA-N
XLogP2.40
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.40
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]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid (CID 118506031) is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid is CC(C)C[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]-4-methylpentanoic acid?
The InChIKey is IMZDZMFFIWBVLW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-10(2)5-15(18(25)26)14(17-21-23-24-22-17)7-11-3-4-16-12(6-11)8-13(19)9-20-16/h3-4,6,8-10,14-15H,5,7,19H2,1-2H3,(H,25,26)(H,21,22,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid?
(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.40, 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]-4-methylpentanoic acid is sourced from PubChem (CID 118506031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).