3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

C27H29NO4S — CID 142694214

IUPAC3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)(C(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H29NO4S/c1-3-31-24(25(29)30)18-20-14-16-23(17-15-20)32-27(2,22-12-8-5-9-13-22)26(33)28-19-21-10-6-4-7-11-21/h4-17,24H,3,18-19H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyXQQWPNYMYYXXOJ-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.13
Rot. Bonds11

About 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (PubChem CID 142694214) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
PubChem CID142694214
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OC(C)(C(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H29NO4S/c1-3-31-24(25(29)30)18-20-14-16-23(17-15-20)32-27(2,22-12-8-5-9-13-22)26(33)28-19-21-10-6-4-7-11-21/h4-17,24H,3,18-19H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyXQQWPNYMYYXXOJ-UHFFFAOYSA-N
XLogP5.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
CID 25106616
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-3-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 68856560
(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 10048817
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (CID 142694214) is 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC(C)(C(=S)NCc2ccccc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The InChIKey is XQQWPNYMYYXXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-3-31-24(25(29)30)18-20-14-16-23(17-15-20)32-27(2,22-12-8-5-9-13-22)26(33)28-19-21-10-6-4-7-11-21/h4-17,24H,3,18-19H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid has a molecular weight of 463.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 142694214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).