methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate

C12H18N2O3 — CID 10105611

IUPACmethyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
SMILESCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@H](C)N
InChIInChI=1S/C12H18N2O3/c1-8(13)11(12(15)17-3)14-9-4-6-10(16-2)7-5-9/h4-8,11,14H,13H2,1-3H3/t8-,11+/m0/s1
InChIKeyXTVSRBHYKYNUFC-GZMMTYOYSA-N
MW238.29 g/mol
LogP1.00
Rot. Bonds5

About methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate

methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate (PubChem CID 10105611) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
PubChem CID10105611
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
SMILESCOC(=O)[C@H](Nc1ccc(OC)cc1)[C@H](C)N
InChIInChI=1S/C12H18N2O3/c1-8(13)11(12(15)17-3)14-9-4-6-10(16-2)7-5-9/h4-8,11,14H,13H2,1-3H3/t8-,11+/m0/s1
InChIKeyXTVSRBHYKYNUFC-GZMMTYOYSA-N
XLogP1.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-(4-methoxyanilino)-3-methyl-4-oxobutanoate
CID 101391290
(2S)-2-(4-methoxyanilino)-3-methylbutanoic acid
CID 54496950
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
methyl (2S)-2-[4-(4-methoxyphenyl)anilino]propanoate;hydrochloride
CID 67578447
methyl 2-[1-(4-methoxyanilino)ethyl]but-3-enoate
CID 11543326
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
2-(4-methoxyanilino)-3,5-dimethylhexanamide
CID 114200888
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
methyl (2R,3S)-4,4,5,5,5-pentafluoro-3-(4-methoxyanilino)-2-methylpentanoate
CID 101061953

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate?
The IUPAC name of methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate (CID 10105611) is methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate?
The canonical SMILES for methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate is COC(=O)[C@H](Nc1ccc(OC)cc1)[C@H](C)N.
What is the InChIKey of methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate?
The InChIKey is XTVSRBHYKYNUFC-GZMMTYOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(13)11(12(15)17-3)14-9-4-6-10(16-2)7-5-9/h4-8,11,14H,13H2,1-3H3/t8-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate?
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate has a molecular weight of 238.29 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate is sourced from PubChem (CID 10105611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).