methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate

C22H22N2O6S — CID 10694487

IUPACmethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O6S/c1-29-21(25)20(23-22(26)30-16-17-8-4-2-5-9-17)14-18-12-13-24(15-18)31(27,28)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,23,26)
InChIKeyDZVVXIBTWSWMGJ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.74
Rot. Bonds8

About methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate

methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10694487) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10694487
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namemethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H22N2O6S/c1-29-21(25)20(23-22(26)30-16-17-8-4-2-5-9-17)14-18-12-13-24(15-18)31(27,28)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,23,26)
InChIKeyDZVVXIBTWSWMGJ-UHFFFAOYSA-N
XLogP2.74
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
CID 10887775
CID 10887775
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 10694487) is methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(Cc1ccn(S(=O)(=O)c2ccccc2)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DZVVXIBTWSWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-21(25)20(23-22(26)30-16-17-8-4-2-5-9-17)14-18-12-13-24(15-18)31(27,28)19-10-6-3-7-11-19/h2-13,15,20H,14,16H2,1H3,(H,23,26).
What are the key properties of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 442.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).