(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid

C14H17NO5 — CID 61136399

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)11(14(17)18)15-13(16)9-4-3-5-10-12(9)20-7-6-19-10/h3-5,8,11H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIZOPCHMZYWANSK-NSHDSACASA-N
MW279.29 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid (PubChem CID 61136399) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
PubChem CID61136399
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C14H17NO5/c1-8(2)11(14(17)18)15-13(16)9-4-3-5-10-12(9)20-7-6-19-10/h3-5,8,11H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyIZOPCHMZYWANSK-NSHDSACASA-N
XLogP1.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
CID 43614580
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
(2S)-2-(1,3-benzodioxole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 97233952

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid (CID 61136399) is (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid?
The InChIKey is IZOPCHMZYWANSK-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO5/c1-8(2)11(14(17)18)15-13(16)9-4-3-5-10-12(9)20-7-6-19-10/h3-5,8,11H,6-7H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 61136399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).