(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

C30H36N2O4S — CID 10768311

IUPAC(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESCC(C)(C)SC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H36N2O4S/c1-30(2,3)37-20-27(29(33)34)32-36-28(22-10-5-4-6-11-22)23-14-17-25(18-15-23)35-19-24-16-13-21-9-7-8-12-26(21)31-24/h7-9,12-18,22,28H,4-6,10-11,19-20H2,1-3H3,(H,33,34)/b32-27+
InChIKeyABMPYCHSSRMPBB-QVAGMWBUSA-N
MW520.70 g/mol
LogP7.42
Rot. Bonds10

About (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid

(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (PubChem CID 10768311) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
PubChem CID10768311
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESCC(C)(C)SC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIInChI=1S/C30H36N2O4S/c1-30(2,3)37-20-27(29(33)34)32-36-28(22-10-5-4-6-11-22)23-14-17-25(18-15-23)35-19-24-16-13-21-9-7-8-12-26(21)31-24/h7-9,12-18,22,28H,4-6,10-11,19-20H2,1-3H3,(H,33,34)/b32-27+
InChIKeyABMPYCHSSRMPBB-QVAGMWBUSA-N
XLogP7.42
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (CID 10768311) is (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is CC(C)(C)SC/C(=N\OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The InChIKey is ABMPYCHSSRMPBB-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-30(2,3)37-20-27(29(33)34)32-36-28(22-10-5-4-6-11-22)23-14-17-25(18-15-23)35-19-24-16-13-21-9-7-8-12-26(21)31-24/h7-9,12-18,22,28H,4-6,10-11,19-20H2,1-3H3,(H,33,34)/b32-27+.
What are the key properties of (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
(2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid has a molecular weight of 520.70 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-tert-butylsulfanyl-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10768311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).