methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate

C13H17NO4 — CID 143703835

IUPACmethyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(OCC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-9(15)8-18-11-5-3-10(4-6-11)7-12(14)13(16)17-2/h3-6,12H,7-8,14H2,1-2H3
InChIKeyDYYKGJWHECBJQJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.70
Rot. Bonds6

About methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate

methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate (PubChem CID 143703835) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
PubChem CID143703835
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(OCC(C)=O)cc1
InChIInChI=1S/C13H17NO4/c1-9(15)8-18-11-5-3-10(4-6-11)7-12(14)13(16)17-2/h3-6,12H,7-8,14H2,1-2H3
InChIKeyDYYKGJWHECBJQJ-UHFFFAOYSA-N
XLogP0.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl 2-amino-3-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]phenyl]propanoate
CID 59552371
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
methyl (2R)-2-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 131251632
methyl (2R)-2-hydroxy-2-[4-(2-oxopropoxy)phenyl]acetate
CID 67575819
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
CID 174270633

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate (CID 143703835) is methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate is COC(=O)C(N)Cc1ccc(OCC(C)=O)cc1.
What is the InChIKey of methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate?
The InChIKey is DYYKGJWHECBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)8-18-11-5-3-10(4-6-11)7-12(14)13(16)17-2/h3-6,12H,7-8,14H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate?
methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(2-oxopropoxy)phenyl]propanoate is sourced from PubChem (CID 143703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).