4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid

C16H23N3O4S — CID 155398985

IUPAC4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
SMILESC/C(=N/NC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)O)nc1
InChIInChI=1S/C16H23N3O4S/c1-11(18-19-13(20)9-16(2,3)24)12-6-7-14(17-10-12)23-8-4-5-15(21)22/h6-7,10,24H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-11-
InChIKeyYUHRINSJTBYWLI-WQRHYEAKSA-N
MW353.44 g/mol
LogP2.26
Rot. Bonds9

About 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid

4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid (PubChem CID 155398985) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
PubChem CID155398985
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid
SMILESC/C(=N/NC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)O)nc1
InChIInChI=1S/C16H23N3O4S/c1-11(18-19-13(20)9-16(2,3)24)12-6-7-14(17-10-12)23-8-4-5-15(21)22/h6-7,10,24H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-11-
InChIKeyYUHRINSJTBYWLI-WQRHYEAKSA-N
XLogP2.26
TPSA100.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid with MolForge

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Related Compounds

4-[5-[(Z)-N-(3,3-dimethylbutanoylamino)-C-methylcarbonimidoyl]pyrimidin-2-yl]oxybutanoic acid
CID 172941357
4-[[8-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-6,7-dihydro-5H-quinolin-3-yl]oxy]butanoic acid
CID 164929747
4-[[4-[(3-methyl-3-sulfanylbutanoyl)hydrazinylidene]-2,3-dihydrochromen-7-yl]oxy]butanoic acid
CID 142606286
4-[4-[C-methyl-N-[3-(pyridin-2-yldisulfanyl)propanoylamino]carbonimidoyl]phenoxy]butanoic acid
CID 76738579
N-[(E)-1-(6-chloro-3-pyridinyl)ethylideneamino]propanamide
CID 14987487
4-[[(5Z)-5-(3,3-dimethylbutanoylhydrazinylidene)-7,8-dihydro-6H-quinoxalin-2-yl]oxy]butanoic acid
CID 172963359
[1-(6-methyl-3-pyridinyl)ethylideneamino]carbamic acid
CID 88517112
1-[6-(2-fluoroethoxy)-3-pyridinyl]ethanone
CID 58629025
4-(2,4-dichlorophenoxy)-N-[1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 4095587
4-(4-chloro-2-methylphenoxy)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]butanamide
CID 6023846
2-[(6-butoxy-3-pyridinyl)amino]acetic acid
CID 3028450
1-[6-(2-cyclopropylethoxy)-3-pyridinyl]ethanone
CID 106202164

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid (CID 155398985) is 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid is C/C(=N/NC(=O)CC(C)(C)S)c1ccc(OCCCC(=O)O)nc1.
What is the InChIKey of 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid?
The InChIKey is YUHRINSJTBYWLI-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11(18-19-13(20)9-16(2,3)24)12-6-7-14(17-10-12)23-8-4-5-15(21)22/h6-7,10,24H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/b18-11-.
What are the key properties of 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid?
4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid has a molecular weight of 353.44 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(Z)-C-methyl-N-[(3-methyl-3-sulfanylbutanoyl)amino]carbonimidoyl]-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 155398985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).