methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate

C14H19NO4 — CID 171250123

IUPACmethyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)C(C)(C)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-14(2,13(17)19-4)11(15)9-7-5-6-8-10(9)12(16)18-3/h5-8,11H,15H2,1-4H3/t11-/m0/s1
InChIKeyHYMDDZWSTRQZMV-NSHDSACASA-N
MW265.31 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate

methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate (PubChem CID 171250123) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
PubChem CID171250123
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)C(C)(C)C(=O)OC
InChIInChI=1S/C14H19NO4/c1-14(2,13(17)19-4)11(15)9-7-5-6-8-10(9)12(16)18-3/h5-8,11H,15H2,1-4H3/t11-/m0/s1
InChIKeyHYMDDZWSTRQZMV-NSHDSACASA-N
XLogP1.67
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-[2-(difluoromethoxy)phenyl]-2,2-dimethylpropanoate
CID 171243498
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl (3R)-3-amino-3-(2,3-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240511
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3S)-3-amino-3-(3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247986
methyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239153
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-(2-amino-1-chloro-2-oxoethyl)benzoate
CID 174762965
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate (CID 171250123) is methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate is COC(=O)c1ccccc1[C@H](N)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate?
The InChIKey is HYMDDZWSTRQZMV-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,13(17)19-4)11(15)9-7-5-6-8-10(9)12(16)18-3/h5-8,11H,15H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate?
methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate is sourced from PubChem (CID 171250123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).