benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate

C31H29NO7S — CID 87541703

IUPACbenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H29NO7S/c33-30(37-22-25-10-4-1-5-11-25)27(21-32-31(34)38-23-26-12-6-2-7-13-26)20-24-16-18-28(19-17-24)39-40(35,36)29-14-8-3-9-15-29/h1-19,27H,20-23H2,(H,32,34)
InChIKeyPEKNTUVUANEVRU-UHFFFAOYSA-N
MW559.64 g/mol
LogP5.28
Rot. Bonds12

About benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate

benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 87541703) has the molecular formula C31H29NO7S and a molecular weight of 559.64 g/mol. Its IUPAC name is benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID87541703
Molecular FormulaC31H29NO7S
Molecular Weight559.64 g/mol
Exact Mass559.17
IUPAC Namebenzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H29NO7S/c33-30(37-22-25-10-4-1-5-11-25)27(21-32-31(34)38-23-26-12-6-2-7-13-26)20-24-16-18-28(19-17-24)39-40(35,36)29-14-8-3-9-15-29/h1-19,27H,20-23H2,(H,32,34)
InChIKeyPEKNTUVUANEVRU-UHFFFAOYSA-N
XLogP5.28
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
benzyl 3-[(4-methylsulfonyloxyphenyl)methyl]-4-(phenylmethoxycarbonylamino)butanoate
CID 87296950
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
[4-[(2S)-3-[4-(benzenesulfonyl)piperazin-1-yl]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
CID 45269699
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
methyl (2S)-3-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)propanoate
CID 87297801
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate (CID 87541703) is benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate is O=C(NCC(Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PEKNTUVUANEVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7S/c33-30(37-22-25-10-4-1-5-11-25)27(21-32-31(34)38-23-26-12-6-2-7-13-26)20-24-16-18-28(19-17-24)39-40(35,36)29-14-8-3-9-15-29/h1-19,27H,20-23H2,(H,32,34).
What are the key properties of benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate?
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 559.64 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 87541703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).