(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid

C27H27NO7S — CID 91304700

IUPAC(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(N(CC=Cc2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H27NO7S/c1-34-25(27(30)31)19-21-10-14-23(15-11-21)28(26(29)22-8-4-3-5-9-22)18-6-7-20-12-16-24(17-13-20)35-36(2,32)33/h3-17,25H,18-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeySJWOIKTZCHVBHY-VWLOTQADSA-N
MW509.58 g/mol
LogP4.03
Rot. Bonds11

About (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid

(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid (PubChem CID 91304700) has the molecular formula C27H27NO7S and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
PubChem CID91304700
Molecular FormulaC27H27NO7S
Molecular Weight509.58 g/mol
Exact Mass509.15
IUPAC Name(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
SMILESCO[C@@H](Cc1ccc(N(CC=Cc2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C27H27NO7S/c1-34-25(27(30)31)19-21-10-14-23(15-11-21)28(26(29)22-8-4-3-5-9-22)18-6-7-20-12-16-24(17-13-20)35-36(2,32)33/h3-17,25H,18-19H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeySJWOIKTZCHVBHY-VWLOTQADSA-N
XLogP4.03
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dimagnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid
CID 10370510
magnesium;(2S)-3-[4-[benzoyl-[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid;hydride
CID 173121412
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
N,2-bis(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 42696235
(2S)-2-ethoxy-3-[4-[[(E)-3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]propanoic acid
CID 59639976
3,4,5-trimethoxy-N-(4-methoxyphenyl)-N-[(E)-3-phenylprop-2-enyl]benzamide
CID 42696233
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
[4-[[benzyl-(3-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3553851
strontium;hydride;2-methoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 173177558
N-[4-[2-[4-[benzoyl(chloromethyl)amino]phenyl]ethenyl]phenyl]-N-(chloromethyl)benzamide
CID 67249813
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid (CID 91304700) is (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid is CO[C@@H](Cc1ccc(N(CC=Cc2ccc(OS(C)(=O)=O)cc2)C(=O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?
The InChIKey is SJWOIKTZCHVBHY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO7S/c1-34-25(27(30)31)19-21-10-14-23(15-11-21)28(26(29)22-8-4-3-5-9-22)18-6-7-20-12-16-24(17-13-20)35-36(2,32)33/h3-17,25H,18-19H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid?
(2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid has a molecular weight of 509.58 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[benzoyl-[3-(4-methylsulfonyloxyphenyl)prop-2-enyl]amino]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 91304700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).