(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid

C18H17NO3S — CID 58912495

IUPAC(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid
SMILESCO/N=C(\CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C18H17NO3S/c1-22-19-17(18(20)21)11-23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21)/b19-17+
InChIKeyAISKQZIHFOTBQG-HTXNQAPBSA-N
MW327.41 g/mol
LogP3.62
Rot. Bonds6

About (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid

(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid (PubChem CID 58912495) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid.

Molecular Properties

Compound Name(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid
PubChem CID58912495
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid
SMILESCO/N=C(\CSCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C18H17NO3S/c1-22-19-17(18(20)21)11-23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21)/b19-17+
InChIKeyAISKQZIHFOTBQG-HTXNQAPBSA-N
XLogP3.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(9H-fluoren-9-ylmethylsulfanyl)-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 19697109
S-(9H-fluoren-9-ylmethyl) 3,5-dimethoxybenzenecarbothioate
CID 121298496
S-(9H-fluoren-9-ylmethyl) 4-(2-methoxyphenyl)benzenecarbothioate
CID 121297837
2-(9H-fluoren-9-ylmethoxycarbonylimino)-3-methylbutanoic acid
CID 123912922
methyl 2-(9H-fluoren-9-ylmethyl)prop-2-enoate
CID 54310352
lithium 9-ethyl-9H-fluorene
CID 23225742
(2S)-2-(9H-fluoren-9-ylmethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 142272029
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
2-(9H-fluoren-9-yl)ethyl acetate
CID 134437630
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid?
The IUPAC name of (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid (CID 58912495) is (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid.
What is the SMILES notation for (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid?
The canonical SMILES for (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid is CO/N=C(\CSCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid?
The InChIKey is AISKQZIHFOTBQG-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-22-19-17(18(20)21)11-23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,20,21)/b19-17+.
What are the key properties of (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid?
(2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid has a molecular weight of 327.41 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(9H-fluoren-9-ylmethylsulfanyl)-2-methoxyiminopropanoic acid is sourced from PubChem (CID 58912495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).