benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate

C24H25NO5S — CID 87297128

IUPACbenzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-31(27,28)30-22-14-12-21(13-15-22)23(25-17-19-8-4-2-5-9-19)16-24(26)29-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18H2,1H3
InChIKeyTWWLSDKXRXUQBC-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.99
Rot. Bonds10

About benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate

benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 87297128) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID87297128
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Namebenzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)NCc2ccccc2)cc1
InChIInChI=1S/C24H25NO5S/c1-31(27,28)30-22-14-12-21(13-15-22)23(25-17-19-8-4-2-5-9-19)16-24(26)29-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18H2,1H3
InChIKeyTWWLSDKXRXUQBC-UHFFFAOYSA-N
XLogP3.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.99
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

benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
dibenzyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87297247
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
ethyl 3-(benzylamino)-3-(4-iodophenyl)propanoate
CID 23067193
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
benzyl 2-acetamido-3-(4-methylsulfonyloxyphenyl)propanoate
CID 23034384
3-acetamido-3-(4-methylsulfonyloxyphenyl)propanoic acid
CID 23034078
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
CID 69226862

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate (CID 87297128) is benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate is CS(=O)(=O)Oc1ccc(C(CC(=O)OCc2ccccc2)NCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is TWWLSDKXRXUQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-31(27,28)30-22-14-12-21(13-15-22)23(25-17-19-8-4-2-5-9-19)16-24(26)29-18-20-10-6-3-7-11-20/h2-15,23,25H,16-18H2,1H3.
What are the key properties of benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate?
benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 439.53 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(benzylamino)-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87297128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).