methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate

C12H15NO4 — CID 66701707

IUPACmethyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyWQVFLKKSTFVMAE-WDEREUQCSA-N
MW237.25 g/mol
LogP0.79
Rot. Bonds4

About methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate

methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate (PubChem CID 66701707) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
PubChem CID66701707
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](N)c1ccccc1
InChIInChI=1S/C12H15NO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,13H2,1-2H3/t10-,11+/m0/s1
InChIKeyWQVFLKKSTFVMAE-WDEREUQCSA-N
XLogP0.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
CID 11110608
benzhydryl acetate;hydrazine
CID 122610283
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
(2R,3R)-2,3-diacetyloxy-4-methoxy-4-oxobutanoic acid
CID 2007459
acetyl chloride;methyl (2R)-2-amino-2-phenylacetate;hydrochloride
CID 161383135
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate (CID 66701707) is methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate is COC(=O)[C@H](OC(C)=O)[C@@H](N)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate?
The InChIKey is WQVFLKKSTFVMAE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(14)17-11(12(15)16-2)10(13)9-6-4-3-5-7-9/h3-7,10-11H,13H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate?
methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate has a molecular weight of 237.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate is sourced from PubChem (CID 66701707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).