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

C18H21NO2 — CID 14400789

IUPACethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3/t14-,17-/m1/s1
InChIKeyWHIAOROUEYGVOR-RHSMWYFYSA-N
MW283.37 g/mol
LogP4.04
Rot. Bonds6

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

ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate (PubChem CID 14400789) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate
PubChem CID14400789
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Nameethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)[C@H](C)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3/t14-,17-/m1/s1
InChIKeyWHIAOROUEYGVOR-RHSMWYFYSA-N
XLogP4.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21950
3-[4-(Benzylamino)phenyl]propanoic acid
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methyl N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
CID 16467950
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
(2R)-2-[(S)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948245
Ethyl 2-cyclohexyl-3-[(3-methylphenyl)amino]-3-oxopropanoate
CID 2836833
Ethyl 2-benzyl-3-{[4-(diethylamino)phenyl]amino}-3-oxopropanoate
CID 2836861
Ethyl 2-cyclohexyl-3-[(4-methylphenyl)amino]-3-oxopropanoate
CID 2884924
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
Diethyl 2-[(3-bromoanilino)(phenyl)methyl]malonate
CID 2925625

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate (CID 14400789) is ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate is CCOC(=O)[C@H](C)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate?
The InChIKey is WHIAOROUEYGVOR-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-21-18(20)14(2)17(15-10-6-4-7-11-15)19-16-12-8-5-9-13-16/h4-14,17,19H,3H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate?
ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate has a molecular weight of 283.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-anilino-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 14400789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).