methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate

C18H17F2NO5S — CID 9404525

IUPACmethyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H17F2NO5S/c1-26-17(23)15(11-12-5-3-2-4-6-12)21-16(22)13-7-9-14(10-8-13)27(24,25)18(19)20/h2-10,15,18H,11H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyDRRBPLXMXPMFDU-OAHLLOKOSA-N
MW397.40 g/mol
LogP2.20
Rot. Bonds7

About methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate (PubChem CID 9404525) has the molecular formula C18H17F2NO5S and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
PubChem CID9404525
Molecular FormulaC18H17F2NO5S
Molecular Weight397.40 g/mol
Exact Mass397.08
IUPAC Namemethyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C18H17F2NO5S/c1-26-17(23)15(11-12-5-3-2-4-6-12)21-16(22)13-7-9-14(10-8-13)27(24,25)18(19)20/h2-10,15,18H,11H2,1H3,(H,21,22)/t15-/m1/s1
InChIKeyDRRBPLXMXPMFDU-OAHLLOKOSA-N
XLogP2.20
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292250
(2S)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 9292248
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
(2S)-2-[[4-(2-methoxyethylsulfonyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119366395
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl (2R)-2-[[3-(dimethylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 2537053
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate (CID 9404525) is methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is DRRBPLXMXPMFDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17F2NO5S/c1-26-17(23)15(11-12-5-3-2-4-6-12)21-16(22)13-7-9-14(10-8-13)27(24,25)18(19)20/h2-10,15,18H,11H2,1H3,(H,21,22)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 397.40 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 9404525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).