(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid

C18H21N3O4 — CID 119364680

IUPAC(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H21N3O4/c1-12(2)10-15(18(24)25)19-17(23)14-8-9-16(22)21(20-14)11-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,19,23)(H,24,25)/t15-/m1/s1
InChIKeyPKOMGKLZEOTNPI-OAHLLOKOSA-N
MW343.38 g/mol
LogP1.52
Rot. Bonds7

About (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119364680) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119364680
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H21N3O4/c1-12(2)10-15(18(24)25)19-17(23)14-8-9-16(22)21(20-14)11-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,19,23)(H,24,25)/t15-/m1/s1
InChIKeyPKOMGKLZEOTNPI-OAHLLOKOSA-N
XLogP1.52
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
(2S)-2-[[1-(2-methoxyethyl)-6-oxopyridazine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119362071
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
1-benzyl-6-oxo-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]pyridazine-3-carboxamide
CID 51923294
1-benzyl-N-methyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 134058913
1-benzyl-N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-6-oxopyridazine-3-carboxamide
CID 51923701
N-(2-amino-2-oxo-1-phenylethyl)-1-benzyl-6-oxopyridazine-3-carboxamide
CID 51308720
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
1-benzyl-6-oxo-N-(3-propan-2-ylphenyl)pyridazine-3-carboxamide
CID 31484146
N-(2-amino-2-methylpropyl)-1-benzyl-6-oxopyridazine-3-carboxamide;hydrochloride
CID 119630257
1-benzyl-N-(2-hydroxypropyl)-N-methyl-6-oxopyridazine-3-carboxamide
CID 111695210
1-benzyl-N-[1-(4-bromophenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 42907397

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid (CID 119364680) is (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is PKOMGKLZEOTNPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)10-15(18(24)25)19-17(23)14-8-9-16(22)21(20-14)11-13-6-4-3-5-7-13/h3-9,12,15H,10-11H2,1-2H3,(H,19,23)(H,24,25)/t15-/m1/s1.
What are the key properties of (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).