3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid

C13H16N2O5 — CID 122089234

IUPAC3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
SMILESCc1cc2c(cc1NC(=O)N(C)CCC(=O)O)OCO2
InChIInChI=1S/C13H16N2O5/c1-8-5-10-11(20-7-19-10)6-9(8)14-13(18)15(2)4-3-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKCKOLMPAQASZNB-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.66
Rot. Bonds4

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

3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid (PubChem CID 122089234) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
PubChem CID122089234
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
SMILESCc1cc2c(cc1NC(=O)N(C)CCC(=O)O)OCO2
InChIInChI=1S/C13H16N2O5/c1-8-5-10-11(20-7-19-10)6-9(8)14-13(18)15(2)4-3-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyKCKOLMPAQASZNB-UHFFFAOYSA-N
XLogP1.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122075057
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 107593206
4-hydroxy-5-[(6-methyl-1,3-benzodioxol-5-yl)amino]pentanoic acid
CID 115122591
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115164154
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-(dimethylamino)-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 75519038
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
2-[[(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butanoic acid
CID 115249755

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid (CID 122089234) is 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid is Cc1cc2c(cc1NC(=O)N(C)CCC(=O)O)OCO2.
What is the InChIKey of 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid?
The InChIKey is KCKOLMPAQASZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-10-11(20-7-19-10)6-9(8)14-13(18)15(2)4-3-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid?
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122089234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).