2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid

C15H23NO4 — CID 122036778

IUPAC2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)C(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C15H23NO4/c1-10(2)20-13-7-6-12(8-14(13)19-5)9-16(4)11(3)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18)
InChIKeyWLMBPDUCNZWNBT-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.39
Rot. Bonds7

About 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid

2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 122036778) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
PubChem CID122036778
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1cc(CN(C)C(C)C(=O)O)ccc1OC(C)C
InChIInChI=1S/C15H23NO4/c1-10(2)20-13-7-6-12(8-14(13)19-5)9-16(4)11(3)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18)
InChIKeyWLMBPDUCNZWNBT-UHFFFAOYSA-N
XLogP2.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036947
2-[[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 122036777
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
(2R)-2-[benzyl(methyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 32727323
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid (CID 122036778) is 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid is COc1cc(CN(C)C(C)C(=O)O)ccc1OC(C)C.
What is the InChIKey of 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is WLMBPDUCNZWNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(2)20-13-7-6-12(8-14(13)19-5)9-16(4)11(3)15(17)18/h6-8,10-11H,9H2,1-5H3,(H,17,18).
What are the key properties of 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid?
2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-propan-2-yloxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).