methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate

C17H19NO2 — CID 11780569

IUPACmethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1
InChIKeyNAIOUUQAUMHCBQ-CJNGLKHVSA-N
MW269.34 g/mol
LogP3.65
Rot. Bonds5

About methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate

methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate (PubChem CID 11780569) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
PubChem CID11780569
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Namemethyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C17H19NO2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1
InChIKeyNAIOUUQAUMHCBQ-CJNGLKHVSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3S)-2-[(S)-anilino(phenyl)methyl]-3-hydroxybutanoate
CID 132509763
methyl 2-anilinopropanoate
CID 3417283
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
methyl (2R,3S)-3-(2,5-dimethylanilino)-2-methyl-3-phenylpropanoate
CID 134940817
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
tert-butyl (2R,3S)-3-anilino-3-(4-chlorophenyl)-2-methylpropanoate
CID 101435643
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
CID 10661895

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate (CID 11780569) is methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate?
The InChIKey is NAIOUUQAUMHCBQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13(17(19)20-2)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate?
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate has a molecular weight of 269.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 11780569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).