2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid

C14H17NO5 — CID 119348408

IUPAC2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)13(14(17)18)15-12(16)6-9-3-4-10-11(5-9)20-7-19-10/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNDFVNTBVXPTVMG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.18
Rot. Bonds5

About 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119348408) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID119348408
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)13(14(17)18)15-12(16)6-9-3-4-10-11(5-9)20-7-19-10/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNDFVNTBVXPTVMG-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 60657023
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)-3-methylbutanamide
CID 46520896
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 28934153
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
(2R)-3-methyl-2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119369042

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid (CID 119348408) is 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)Cc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is NDFVNTBVXPTVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)13(14(17)18)15-12(16)6-9-3-4-10-11(5-9)20-7-19-10/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119348408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).