methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate

C18H19NO3 — CID 160724491

IUPACmethyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyRTNJOBLHYBIBQC-CYBMUJFWSA-N
MW297.35 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate

methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate (PubChem CID 160724491) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
PubChem CID160724491
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)Cc2ccccc2)cc1
InChIInChI=1S/C18H19NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyRTNJOBLHYBIBQC-CYBMUJFWSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate
CID 2787213
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 4-[(1R)-1-anilino-2-phenylethyl]benzoate
CID 146163527
methyl 4-[[2-[(2S)-2-(carbamoylamino)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 8937048
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
methyl 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]benzoate
CID 3749616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate (CID 160724491) is methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate?
The InChIKey is RTNJOBLHYBIBQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(12-14-6-4-3-5-7-14)17(20)19-16-10-8-15(9-11-16)18(21)22-2/h3-11,13H,12H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate?
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate has a molecular weight of 297.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 160724491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).