ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate

C14H21NO3 — CID 124526085

IUPACethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](N)Cc1ccccc1OC
InChIInChI=1S/C14H21NO3/c1-4-18-14(16)10(2)12(15)9-11-7-5-6-8-13(11)17-3/h5-8,10,12H,4,9,15H2,1-3H3/t10-,12+/m1/s1
InChIKeyOJVPARBSJMQOBF-PWSUYJOCSA-N
MW251.33 g/mol
LogP1.76
Rot. Bonds6

About ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate

ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate (PubChem CID 124526085) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
PubChem CID124526085
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@@H](N)Cc1ccccc1OC
InChIInChI=1S/C14H21NO3/c1-4-18-14(16)10(2)12(15)9-11-7-5-6-8-13(11)17-3/h5-8,10,12H,4,9,15H2,1-3H3/t10-,12+/m1/s1
InChIKeyOJVPARBSJMQOBF-PWSUYJOCSA-N
XLogP1.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanoate
CID 65486472
ethyl 2-hydroxy-4-(2-methoxyphenyl)-2,3-dimethylbutanoate
CID 79308120
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
ethyl 2-ethyl-2-hydroxy-4-(2-methoxyphenyl)-3-methylbutanoate
CID 79298689
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
1-(2-methoxyphenyl)propan-2-amine;hydrochloride
CID 3029810
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
3-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-3-sulfanylidenepropanamide
CID 65486697
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate (CID 124526085) is ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate is CCOC(=O)[C@H](C)[C@@H](N)Cc1ccccc1OC.
What is the InChIKey of ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate?
The InChIKey is OJVPARBSJMQOBF-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-18-14(16)10(2)12(15)9-11-7-5-6-8-13(11)17-3/h5-8,10,12H,4,9,15H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate?
ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-amino-4-(2-methoxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 124526085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).