(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid

C14H17NO5 — CID 97233952

IUPAC(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)11(13(17)18)15-12(16)8-5-4-6-9-10(8)20-7-19-9/h4-6,11H,7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyXLDDEJXGMCVCKT-LLVKDONJSA-N
MW279.29 g/mol
LogP1.64
Rot. Bonds3

About (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid

(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 97233952) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID97233952
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,3)11(13(17)18)15-12(16)8-5-4-6-9-10(8)20-7-19-9/h4-6,11H,7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyXLDDEJXGMCVCKT-LLVKDONJSA-N
XLogP1.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 81362000
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-octan-2-yl-1,3-benzodioxole-4-carboxamide
CID 55859305
(2R)-2-[(2-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 113353045
(2R)-2-[(3-amino-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103927250
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
N-[2-(4-chlorophenyl)-2-methylpropyl]-1,3-benzodioxole-4-carboxamide
CID 55902915
N-(4-bromophenyl)-1,3-benzodioxole-4-carboxamide
CID 110699494
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid (CID 97233952) is (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cccc2c1OCO2)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is XLDDEJXGMCVCKT-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)11(13(17)18)15-12(16)8-5-4-6-9-10(8)20-7-19-9/h4-6,11H,7H2,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid?
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 97233952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).