2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

C12H13NO5 — CID 115164154

IUPAC2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1cc2c(cc1NC(=O)C(C)C(=O)O)OCO2
InChIInChI=1S/C12H13NO5/c1-6-3-9-10(18-5-17-9)4-8(6)13-11(14)7(2)12(15)16/h3-4,7H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYQVSNWPPKVEDGS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.38
Rot. Bonds3

About 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid

2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 115164154) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
PubChem CID115164154
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
SMILESCc1cc2c(cc1NC(=O)C(C)C(=O)O)OCO2
InChIInChI=1S/C12H13NO5/c1-6-3-9-10(18-5-17-9)4-8(6)13-11(14)7(2)12(15)16/h3-4,7H,5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYQVSNWPPKVEDGS-UHFFFAOYSA-N
XLogP1.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-1,3-benzodioxol-5-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897911
2-methyl-3-oxo-3-(2,4,5-trimethylanilino)propanoic acid
CID 115164126
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
2-(aminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115186861
2-(methylaminomethyl)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115188767
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanamide
CID 167856891
2-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977573
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid (CID 115164154) is 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is Cc1cc2c(cc1NC(=O)C(C)C(=O)O)OCO2.
What is the InChIKey of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is YQVSNWPPKVEDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-6-3-9-10(18-5-17-9)4-8(6)13-11(14)7(2)12(15)16/h3-4,7H,5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid?
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115164154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).