methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate

C18H19NO3 — CID 162406484

IUPACmethyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@H](Nc1ccccc1)[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-13(17(20)14-9-5-3-6-10-14)16(18(21)22-2)19-15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16+/m0/s1
InChIKeyREJKZBACDMKMBN-XJKSGUPXSA-N
MW297.35 g/mol
LogP3.16
Rot. Bonds6

About methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate

methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate (PubChem CID 162406484) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
PubChem CID162406484
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@H](Nc1ccccc1)[C@H](C)C(=O)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-13(17(20)14-9-5-3-6-10-14)16(18(21)22-2)19-15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16+/m0/s1
InChIKeyREJKZBACDMKMBN-XJKSGUPXSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-anilino-1-phenylpropan-1-one
CID 577481
methyl 2-anilinopropanoate
CID 3417283
(2R,3S)-3-anilino-2-methyl-1,3-diphenylpropan-1-one
CID 11056163
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
CID 12709072
methyl N-[(1S)-1-anilino-2-oxo-2-phenylethyl]carbamate
CID 7085514
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate (CID 162406484) is methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate is COC(=O)[C@H](Nc1ccccc1)[C@H](C)C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate?
The InChIKey is REJKZBACDMKMBN-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(17(20)14-9-5-3-6-10-14)16(18(21)22-2)19-15-11-7-4-8-12-15/h3-13,16,19H,1-2H3/t13-,16+/m0/s1.
What are the key properties of methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate?
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate has a molecular weight of 297.35 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 162406484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).