(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid

C16H23N7O3 — CID 119361368

IUPAC(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCN(c2ccc3nnnn3n2)CC1)C(=O)O
InChIInChI=1S/C16H23N7O3/c1-10(2)9-12(16(25)26)17-15(24)11-5-7-22(8-6-11)14-4-3-13-18-20-21-23(13)19-14/h3-4,10-12H,5-9H2,1-2H3,(H,17,24)(H,25,26)/t12-/m0/s1
InChIKeyBAQCSEAMCBCXNH-LBPRGKRZSA-N
MW361.41 g/mol
LogP0.35
Rot. Bonds6

About (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 119361368) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid
PubChem CID119361368
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)C1CCN(c2ccc3nnnn3n2)CC1)C(=O)O
InChIInChI=1S/C16H23N7O3/c1-10(2)9-12(16(25)26)17-15(24)11-5-7-22(8-6-11)14-4-3-13-18-20-21-23(13)19-14/h3-4,10-12H,5-9H2,1-2H3,(H,17,24)(H,25,26)/t12-/m0/s1
InChIKeyBAQCSEAMCBCXNH-LBPRGKRZSA-N
XLogP0.35
TPSA125.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]methyl]pentanoic acid
CID 119253367
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 91641061
N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 51950205
N-[(4-tert-butylphenyl)methyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166198550
N-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32842579
6-[4-(3-methylbutyl)piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 133380765
N-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 167759639
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 24665519
N-[2-(difluoromethylsulfanyl)phenyl]-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 30748614
1-(tetrazolo[1,5-b]pyridazin-6-yl)-N-(2-thiophen-2-ylpropan-2-yl)piperidine-4-carboxamide
CID 136526259
N-(1-benzofuran-2-ylmethyl)-1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 87001291
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid (CID 119361368) is (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)C1CCN(c2ccc3nnnn3n2)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is BAQCSEAMCBCXNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-10(2)9-12(16(25)26)17-15(24)11-5-7-22(8-6-11)14-4-3-13-18-20-21-23(13)19-14/h3-4,10-12H,5-9H2,1-2H3,(H,17,24)(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 361.41 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119361368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).