2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid

C27H30N2O3S — CID 10027362

IUPAC2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCN(C(=O)NCCc1ccccc1)c1cccc(Sc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C27H30N2O3S/c1-2-3-17-29(27(32)28-16-15-21-9-5-4-6-10-21)23-12-8-14-25(20-23)33-24-13-7-11-22(18-24)19-26(30)31/h4-14,18,20H,2-3,15-17,19H2,1H3,(H,28,32)(H,30,31)
InChIKeyQJUPFNZMTCWNKD-UHFFFAOYSA-N
MW462.62 g/mol
LogP6.02
Rot. Bonds11

About 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid

2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10027362) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10027362
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Name2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
SMILESCCCCN(C(=O)NCCc1ccccc1)c1cccc(Sc2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C27H30N2O3S/c1-2-3-17-29(27(32)28-16-15-21-9-5-4-6-10-21)23-12-8-14-25(20-23)33-24-13-7-11-22(18-24)19-26(30)31/h4-14,18,20H,2-3,15-17,19H2,1H3,(H,28,32)(H,30,31)
InChIKeyQJUPFNZMTCWNKD-UHFFFAOYSA-N
XLogP6.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[4-[hexylcarbamoyl(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10391439
[3-[4-[heptyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 10097645
2-[4-[3-[heptyl(prop-2-enylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 11743977
ethyl 2-[4-[3-[hexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500692
ethyl 2-[3-[4-[butyl(butylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 10049016
2-[3-[3-[cyclohexylcarbamoyl(2-phenylethyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10368241
[4-[3-[butylcarbamoyl(heptyl)amino]phenyl]sulfanylphenyl] acetate
CID 90862032
[4-[3-[heptyl(heptylcarbamoyl)amino]phenyl]sulfanylphenyl] acetate
CID 91478423
2-[4-[3-[bis(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10323532
2-[4-[3-[(2-nitrophenyl)carbamoyl-(3-phenylpropyl)amino]phenyl]sulfanylphenyl]acetic acid
CID 10370085
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid (CID 10027362) is 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid is CCCCN(C(=O)NCCc1ccccc1)c1cccc(Sc2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is QJUPFNZMTCWNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-2-3-17-29(27(32)28-16-15-21-9-5-4-6-10-21)23-12-8-14-25(20-23)33-24-13-7-11-22(18-24)19-26(30)31/h4-14,18,20H,2-3,15-17,19H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid?
2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 462.62 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[butyl(2-phenylethylcarbamoyl)amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10027362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).