2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid

C13H17NO4 — CID 112513433

IUPAC2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCOc1cccc(C(=O)C(C)N(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(14(2)8-12(15)16)13(17)10-5-4-6-11(7-10)18-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyQCKXOXPIDBKSLV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.28
Rot. Bonds6

About 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid

2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid (PubChem CID 112513433) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
PubChem CID112513433
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid
SMILESCOc1cccc(C(=O)C(C)N(C)CC(=O)O)c1
InChIInChI=1S/C13H17NO4/c1-9(14(2)8-12(15)16)13(17)10-5-4-6-11(7-10)18-3/h4-7,9H,8H2,1-3H3,(H,15,16)
InChIKeyQCKXOXPIDBKSLV-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butan-2-yl-(3-methoxybenzoyl)amino]acetic acid
CID 54925820
tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 66812593
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
2-chloro-1-(3-methoxyphenyl)propan-1-one
CID 45080933
2-[methyl-[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82476146
2,2-difluoro-1-(3-methoxyphenyl)ethanone
CID 91636166
2-methoxy-1,3-bis(3-methoxyphenyl)propane-1,3-dione
CID 139919860
2-(N-(3-methoxybenzoyl)anilino)acetic acid
CID 28765030
1-(3-methoxyphenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796154
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 141033411
3-[(3-methoxybenzoyl)amino]butanoic acid
CID 43092439
N-(1-bromopropan-2-yl)-3-methoxy-N-methylbenzamide
CID 104555963

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid (CID 112513433) is 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid is COc1cccc(C(=O)C(C)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
The InChIKey is QCKXOXPIDBKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(14(2)8-12(15)16)13(17)10-5-4-6-11(7-10)18-3/h4-7,9H,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid?
2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 112513433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).