2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid

C15H21NO4 — CID 122066518

IUPAC2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C)Oc1cccc(CN(C)C(=O)C(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)20-13-7-5-6-12(8-13)9-16(4)14(17)11(3)15(18)19/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyPLTMBAVSVJPJCV-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds6

About 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid

2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid (PubChem CID 122066518) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
PubChem CID122066518
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid
SMILESCC(C)Oc1cccc(CN(C)C(=O)C(C)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-10(2)20-13-7-5-6-12(8-13)9-16(4)14(17)11(3)15(18)19/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeyPLTMBAVSVJPJCV-UHFFFAOYSA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-methyl-2-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]acetamide;hydrochloride
CID 86784454
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
3-amino-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 120873575
2-methyl-1-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111336303
1-[propan-2-yl-[(3-propan-2-yloxyphenyl)methyl]amino]propan-2-ol
CID 111107920
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440
(3R)-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]oxolane-3-carboxamide
CID 97244220
(3-propan-2-yloxyphenyl)methyl N,N-dimethylcarbamate
CID 12963459
(2R)-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119244137
2-[[3-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 119134927
N-[[3-(difluoromethoxy)phenyl]methyl]-2-[ethyl(methyl)amino]-N-methyl-2-phenylacetamide
CID 56521543

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid (CID 122066518) is 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid is CC(C)Oc1cccc(CN(C)C(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is PLTMBAVSVJPJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)20-13-7-5-6-12(8-13)9-16(4)14(17)11(3)15(18)19/h5-8,10-11H,9H2,1-4H3,(H,18,19).
What are the key properties of 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid?
2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(3-propan-2-yloxyphenyl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 122066518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).