methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate

C13H17NO4 — CID 6950955

IUPACmethyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyHCLXPKBWRUCQAF-LBPRGKRZSA-N
MW251.28 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate (PubChem CID 6950955) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
PubChem CID6950955
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O
InChIInChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKeyHCLXPKBWRUCQAF-LBPRGKRZSA-N
XLogP0.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(4-acetyloxyphenyl)propanoate
CID 102368941
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-acetamido-3-phenylpropanoate
CID 7371261
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate (CID 6950955) is methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OC)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate?
The InChIKey is HCLXPKBWRUCQAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 6950955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).