methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate

C12H15NO4 — CID 171238353

IUPACmethyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1C[C@H](N)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)9-6-4-3-5-8(9)7-10(13)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m0/s1
InChIKeyNYJJNANCLVKKSW-JTQLQIEISA-N
MW237.25 g/mol
LogP0.52
Rot. Bonds4

About methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate

methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate (PubChem CID 171238353) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
PubChem CID171238353
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1C[C@H](N)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-16-11(14)9-6-4-3-5-8(9)7-10(13)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m0/s1
InChIKeyNYJJNANCLVKKSW-JTQLQIEISA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
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methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
CID 170884039
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl 2-(2,4-dihydroxypentyl)benzoate
CID 175609385
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
CID 171238597
[(2S)-1-(2-methoxycarbonylphenyl)propan-2-yl]carbamic acid
CID 67083581
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
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CID 70542602

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate (CID 171238353) is methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate is COC(=O)c1ccccc1C[C@H](N)C(=O)OC.
What is the InChIKey of methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is NYJJNANCLVKKSW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(14)9-6-4-3-5-8(9)7-10(13)12(15)17-2/h3-6,10H,7,13H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate?
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 237.25 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 171238353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).