4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid

C16H23N3O3S — CID 11198515

IUPAC4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid
SMILESCSCC[C@H](/N=C(\C)CCC(=O)O)C(=O)NNc1ccccc1
InChIInChI=1S/C16H23N3O3S/c1-12(8-9-15(20)21)17-14(10-11-23-2)16(22)19-18-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21)/b17-12+/t14-/m0/s1
InChIKeyYKUJNYYMMIKHKP-IQGJIOQQSA-N
MW337.44 g/mol
LogP2.58
Rot. Bonds10

About 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid

4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid (PubChem CID 11198515) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid.

Molecular Properties

Compound Name4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid
PubChem CID11198515
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC Name4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid
SMILESCSCC[C@H](/N=C(\C)CCC(=O)O)C(=O)NNc1ccccc1
InChIInChI=1S/C16H23N3O3S/c1-12(8-9-15(20)21)17-14(10-11-23-2)16(22)19-18-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21)/b17-12+/t14-/m0/s1
InChIKeyYKUJNYYMMIKHKP-IQGJIOQQSA-N
XLogP2.58
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid?
The IUPAC name of 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid (CID 11198515) is 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid.
What is the SMILES notation for 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid?
The canonical SMILES for 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid is CSCC[C@H](/N=C(\C)CCC(=O)O)C(=O)NNc1ccccc1.
What is the InChIKey of 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid?
The InChIKey is YKUJNYYMMIKHKP-IQGJIOQQSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12(8-9-15(20)21)17-14(10-11-23-2)16(22)19-18-13-6-4-3-5-7-13/h3-7,14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21)/b17-12+/t14-/m0/s1.
What are the key properties of 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid?
4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid has a molecular weight of 337.44 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-methylsulfanyl-1-oxo-1-(2-phenylhydrazinyl)butan-2-yl]iminopentanoic acid is sourced from PubChem (CID 11198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).