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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Related Compounds

4-[(2S)-4-methyl-1-oxo-1-(2-phenylhydrazinyl)pentan-2-yl]iminopentanoic acid
CID 11278618
2-[(2R)-2-hydroxypropyl]-1-N',3-N'-diphenylpropanedihydrazide
CID 1239861
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
CID 21326428
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
3-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]propanoic acid
CID 115340050
(2S)-2-amino-N',3-diphenylpropanehydrazide
CID 11379833
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
CID 57225154
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
1-N',3-N'-diphenylpropanedihydrazide
CID 12863716
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675

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).