2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid

C14H17NO5 — CID 65220302

IUPAC2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)10(14(17)18)6-15-13(16)9-3-4-11-12(5-9)20-7-19-11/h3-5,8,10H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNYDOSRNFXUTGCA-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.50
Rot. Bonds5

About 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid

2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid (PubChem CID 65220302) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
PubChem CID65220302
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)10(14(17)18)6-15-13(16)9-3-4-11-12(5-9)20-7-19-11/h3-5,8,10H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNYDOSRNFXUTGCA-UHFFFAOYSA-N
XLogP1.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
CID 107156512
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
N-[2-(4-methylpiperidin-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 112502468
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid (CID 65220302) is 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid?
The InChIKey is NYDOSRNFXUTGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)10(14(17)18)6-15-13(16)9-3-4-11-12(5-9)20-7-19-11/h3-5,8,10H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid?
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).