methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate

C13H17NO4 — CID 171238342

IUPACmethyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C[C@H](N)C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-6-10(12(15)17-2)5-4-9(8)7-11(14)13(16)18-3/h4-6,11H,7,14H2,1-3H3/t11-/m0/s1
InChIKeyRFJYROVCASBQHC-NSHDSACASA-N
MW251.28 g/mol
LogP0.82
Rot. Bonds4

About methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate

methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate (PubChem CID 171238342) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
PubChem CID171238342
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C[C@H](N)C(=O)OC)c(C)c1
InChIInChI=1S/C13H17NO4/c1-8-6-10(12(15)17-2)5-4-9(8)7-11(14)13(16)18-3/h4-6,11H,7,14H2,1-3H3/t11-/m0/s1
InChIKeyRFJYROVCASBQHC-NSHDSACASA-N
XLogP0.82
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl 2-amino-3-(2-methyl-4-phenylphenyl)propanoate
CID 174643019
methyl 3-(2-amino-3-methoxy-3-oxopropyl)-1H-indole-6-carboxylate
CID 20768833
methyl 4-[(dimethylamino)methyl]-3-methylbenzoate
CID 69299966
methyl 3-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate;hydrochloride
CID 69315585
methyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]benzoate
CID 170884039
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate (CID 171238342) is methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate is COC(=O)c1ccc(C[C@H](N)C(=O)OC)c(C)c1.
What is the InChIKey of methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate?
The InChIKey is RFJYROVCASBQHC-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-6-10(12(15)17-2)5-4-9(8)7-11(14)13(16)18-3/h4-6,11H,7,14H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate?
methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-3-methylbenzoate is sourced from PubChem (CID 171238342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).