amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate

C20H22N2O3S-2 — CID 159115550

IUPACamino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate
SMILESNC([O-])([O-])c1ccc(CCNC(=O)CCS/C=C\c2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c21-20(24,25)18-8-6-17(7-9-18)10-13-22-19(23)12-15-26-14-11-16-4-2-1-3-5-16/h1-9,11,14H,10,12-13,15,21H2,(H,22,23)/q-2/b14-11-
InChIKeyKFAMKPBUXGGJPI-KAMYIIQDSA-N
MW370.47 g/mol
LogP0.93
Rot. Bonds9

About amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate

amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate (PubChem CID 159115550) has the molecular formula C20H22N2O3S-2 and a molecular weight of 370.47 g/mol. Its IUPAC name is amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate.

Molecular Properties

Compound Nameamino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate
PubChem CID159115550
Molecular FormulaC20H22N2O3S-2
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Nameamino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate
SMILESNC([O-])([O-])c1ccc(CCNC(=O)CCS/C=C\c2ccccc2)cc1
InChIInChI=1S/C20H22N2O3S/c21-20(24,25)18-8-6-17(7-9-18)10-13-22-19(23)12-15-26-14-11-16-4-2-1-3-5-16/h1-9,11,14H,10,12-13,15,21H2,(H,22,23)/q-2/b14-11-
InChIKeyKFAMKPBUXGGJPI-KAMYIIQDSA-N
XLogP0.93
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
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CID 130369826
3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108573771
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515
7-amino-N-[2-(4-tert-butylphenyl)ethyl]heptanamide
CID 119706715
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
CID 94263404
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
3-(benzenesulfonamido)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538225
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418

Frequently Asked Questions

What is the IUPAC name of amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate?
The IUPAC name of amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate (CID 159115550) is amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate.
What is the SMILES notation for amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate?
The canonical SMILES for amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate is NC([O-])([O-])c1ccc(CCNC(=O)CCS/C=C\c2ccccc2)cc1.
What is the InChIKey of amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate?
The InChIKey is KFAMKPBUXGGJPI-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H22N2O3S/c21-20(24,25)18-8-6-17(7-9-18)10-13-22-19(23)12-15-26-14-11-16-4-2-1-3-5-16/h1-9,11,14H,10,12-13,15,21H2,(H,22,23)/q-2/b14-11-.
What are the key properties of amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate?
amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate has a molecular weight of 370.47 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate is sourced from PubChem (CID 159115550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).