methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate

C29H26N2O7S — CID 68770019

IUPACmethyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C29H26N2O7S/c1-37-29(34)26(19-20-11-15-22(32)16-12-20)30-28(33)21-13-17-24(18-14-21)39(35,36)31-25-9-5-6-10-27(25)38-23-7-3-2-4-8-23/h2-18,26,31-32H,19H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyMMYUIUDKMCYBQG-AREMUKBSSA-N
MW546.60 g/mol
LogP4.50
Rot. Bonds10

About methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate

methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate (PubChem CID 68770019) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
PubChem CID68770019
Molecular FormulaC29H26N2O7S
Molecular Weight546.60 g/mol
Exact Mass546.15
IUPAC Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C29H26N2O7S/c1-37-29(34)26(19-20-11-15-22(32)16-12-20)30-28(33)21-13-17-24(18-14-21)39(35,36)31-25-9-5-6-10-27(25)38-23-7-3-2-4-8-23/h2-18,26,31-32H,19H2,1H3,(H,30,33)/t26-/m1/s1
InChIKeyMMYUIUDKMCYBQG-AREMUKBSSA-N
XLogP4.50
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-hydroxy-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoic acid
CID 68771863
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
CID 9404525
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 87472420
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate (CID 68770019) is methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate?
The InChIKey is MMYUIUDKMCYBQG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-37-29(34)26(19-20-11-15-22(32)16-12-20)30-28(33)21-13-17-24(18-14-21)39(35,36)31-25-9-5-6-10-27(25)38-23-7-3-2-4-8-23/h2-18,26,31-32H,19H2,1H3,(H,30,33)/t26-/m1/s1.
What are the key properties of methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate?
methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate has a molecular weight of 546.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate is sourced from PubChem (CID 68770019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).