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

C19H21F3N6O4 — CID 171931573

IUPAC(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyDRRZXHHWTMWBOF-IODNYQNNSA-N
MW454.41 g/mol
LogP2.79
Rot. Bonds7

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

(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171931573) has the molecular formula C19H21F3N6O4 and a molecular weight of 454.41 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171931573
Molecular FormulaC19H21F3N6O4
Molecular Weight454.41 g/mol
Exact Mass454.16
IUPAC Name(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23);(H,6,7)/t13-,14-;/m0./s1
InChIKeyDRRZXHHWTMWBOF-IODNYQNNSA-N
XLogP2.79
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-2-(3-aminoquinolin-1-ium-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499838
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-2-ium-5-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetate
CID 118499908
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-1-ium-3-yl)pyridin-3-yl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetate
CID 118499937
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-1-ium-3-ylpyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499983
5-[6-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 123491883
(2S)-2-[(1S)-2-(5-aminopyridin-1-ium-2-yl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
CID 129240189
(2S)-2-[(1S)-2-(5-amino-2-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 171928354
3,3-dimethyl-2-[(1S)-2-(6-pyrrolidin-3-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetic acid
CID 171931314
(2S)-2-[(1S)-2-[6-(2,3-dihydro-1H-isoindol-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid
CID 171932705
(2R)-2-[(1S)-2-[6-(2,5-dihydro-1H-pyrrol-3-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 171932964
(2S)-5-[6-[(2S,3S)-3-carboxy-2-(2H-tetrazol-5-yl)hexyl]-3-pyridinyl]-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 162614278
1-[[pentanoyl(quinolin-6-ylmethyl)amino]methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]cyclopentane-1-carboxylic acid
CID 67600012

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;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid (CID 171931573) is (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid is CCC[C@H](C(=O)O)[C@H](Cc1ccc2ncc(N)cc2c1)c1nn[nH]n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DRRZXHHWTMWBOF-IODNYQNNSA-N. The full InChI is InChI=1S/C17H20N6O2.C2HF3O2/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;3-2(4,5)1(6)7/h4-6,8-9,13-14H,2-3,7,18H2,1H3,(H,24,25)(H,20,21,22,23);(H,6,7)/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;2,2,2-trifluoroacetic acid?
(2S)-2-[(1S)-2-(3-aminoquinolin-6-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 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-(2H-tetrazol-5-yl)ethyl]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171931573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).