4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H21NO6 — CID 137332851

IUPAC4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-11(8-14(18)19)6-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,6,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyHSEVEYRBERMUIT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.33
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 137332851) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID137332851
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-11(8-14(18)19)6-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,6,8-9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyHSEVEYRBERMUIT-UHFFFAOYSA-N
XLogP2.33
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[(3R)-1-(1,3-benzodioxol-5-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutan-2-yl]carbamate
CID 140542185
(2R,4S,5S)-2-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22876405
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-4-oxobutanoic acid
CID 14215599
4-(3,5-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332843
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 137332851) is 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is HSEVEYRBERMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(20)17-11(8-14(18)19)6-10-4-5-12-13(7-10)22-9-21-12/h4-5,7,11H,6,8-9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 137332851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).