methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

C18H17F3N2O4 — CID 40554479

IUPACmethyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O4/c1-27-16(25)15(9-11-5-7-14(24)8-6-11)23-17(26)22-13-4-2-3-12(10-13)18(19,20)21/h2-8,10,15,24H,9H2,1H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyKEZLBTUVNRVLFH-OAHLLOKOSA-N
MW382.34 g/mol
LogP3.32
Rot. Bonds5

About methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate

methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (PubChem CID 40554479) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
PubChem CID40554479
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Namemethyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O4/c1-27-16(25)15(9-11-5-7-14(24)8-6-11)23-17(26)22-13-4-2-3-12(10-13)18(19,20)21/h2-8,10,15,24H,9H2,1H3,(H2,22,23,26)/t15-/m1/s1
InChIKeyKEZLBTUVNRVLFH-OAHLLOKOSA-N
XLogP3.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-[[(4-hydroxyanilino)-oxomethyl]amino]-2-phenylpropanoic acid ethyl ester
CID 3414134
(S)-2-[3-(4-Ethoxy-phenyl)-ureido]-3-phenyl-propionic acid
CID 945042
(2S)-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 664188
(R)-2-[(S)-3-(4-Hydroxy-phenyl)-1-((S)-3-methyl-1-phenylcarbamoyl-butylcarbamoyl)-propylamino]-propionic acid
CID 44460370
(S)-2-[3-(4-Methoxy-phenyl)-ureido]-3-phenyl-propionic acid methyl ester
CID 906695
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoate
CID 135331060
N-(anilinocarbonyl)tyrosine
CID 2926832
2-[[4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methyl]butanoic Acid
CID 10916591
1-(2-Fluorophenyl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 47071658
3-Phenyl-2-[({[4-(trifluoromethoxy)phenyl]amino} carbonyl)amino]propanoic acid
CID 3957823
(2S)-2-acetamido-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
CID 16655483
(S)-3-(4-Hydroxy-phenyl)-2-(3-phenyl-ureido)-propionic acid ethyl ester
CID 44281598

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate (CID 40554479) is methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is KEZLBTUVNRVLFH-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-27-16(25)15(9-11-5-7-14(24)8-6-11)23-17(26)22-13-4-2-3-12(10-13)18(19,20)21/h2-8,10,15,24H,9H2,1H3,(H2,22,23,26)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate?
methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 382.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 40554479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).