(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid

C21H21N3O4 — CID 97234505

IUPAC(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCCn1nc(C(=O)NC[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1=O
InChIInChI=1S/C21H21N3O4/c1-2-24-19(25)10-9-18(23-24)20(26)22-13-17(21(27)28)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeySNEOZNLVKREQBY-QGZVFWFLSA-N
MW379.42 g/mol
LogP2.09
Rot. Bonds7

About (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid

(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (PubChem CID 97234505) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
PubChem CID97234505
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
SMILESCCn1nc(C(=O)NC[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1=O
InChIInChI=1S/C21H21N3O4/c1-2-24-19(25)10-9-18(23-24)20(26)22-13-17(21(27)28)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,27,28)/t17-/m1/s1
InChIKeySNEOZNLVKREQBY-QGZVFWFLSA-N
XLogP2.09
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245404
2-(naphthalen-2-ylmethyl)-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119245426
(2R)-2-[(furan-3-carbonylamino)methyl]-3-naphthalen-2-ylpropanoic acid
CID 97324644
2-[[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245413
2-[[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 120527157
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365
1-ethyl-N-(3-ethyl-2-hydroxypentyl)-6-oxopyridazine-3-carboxamide
CID 111115815
1-ethyl-6-oxo-N-(3-phenylpropyl)pyridazine-3-carboxamide
CID 121066866
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
1-benzyl-N-(2-methylpropyl)-6-oxopyridazine-3-carboxamide
CID 42161849
2-[[(1-methyl-6-oxopyridazine-3-carbonyl)amino]methyl]butanoic acid
CID 65219750
2-[[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid (CID 97234505) is (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid is CCn1nc(C(=O)NC[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1=O.
What is the InChIKey of (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is SNEOZNLVKREQBY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-24-19(25)10-9-18(23-24)20(26)22-13-17(21(27)28)12-14-7-8-15-5-3-4-6-16(15)11-14/h3-11,17H,2,12-13H2,1H3,(H,22,26)(H,27,28)/t17-/m1/s1.
What are the key properties of (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid?
(2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 379.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 97234505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).