methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate

C14H21N3O4 — CID 87040055

IUPACmethyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
SMILESCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-5-8-17-11(18)7-6-10(16-17)13(19)15-12(9(2)3)14(20)21-4/h6-7,9,12H,5,8H2,1-4H3,(H,15,19)/t12-/m0/s1
InChIKeyRNRXKKMEGAAMQV-LBPRGKRZSA-N
MW295.34 g/mol
LogP0.58
Rot. Bonds6

About methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate

methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate (PubChem CID 87040055) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
PubChem CID87040055
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate
SMILESCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)ccc1=O
InChIInChI=1S/C14H21N3O4/c1-5-8-17-11(18)7-6-10(16-17)13(19)15-12(9(2)3)14(20)21-4/h6-7,9,12H,5,8H2,1-4H3,(H,15,19)/t12-/m0/s1
InChIKeyRNRXKKMEGAAMQV-LBPRGKRZSA-N
XLogP0.58
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
N-(1-hydroxy-3-methylbutan-2-yl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 79253183
methyl 2-hydroxy-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoate
CID 103879096
6-oxo-N-pentan-3-yl-1-propylpyridazine-3-carboxamide
CID 78784702
3-methoxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 81077374
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 43630891
(2S)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 61151604
(2R)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 80750921
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]oxyacetic acid
CID 63913396
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 33302113
6-oxo-1-propyl-N-[(1S)-1-thiophen-2-ylethyl]pyridazine-3-carboxamide
CID 31109458

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate (CID 87040055) is methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate is CCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)ccc1=O.
What is the InChIKey of methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate?
The InChIKey is RNRXKKMEGAAMQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-8-17-11(18)7-6-10(16-17)13(19)15-12(9(2)3)14(20)21-4/h6-7,9,12H,5,8H2,1-4H3,(H,15,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate has a molecular weight of 295.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 87040055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).