(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid

C15H19NO5 — CID 61173425

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-3-9(2)13(15(18)19)16-14(17)10-4-5-11-12(8-10)21-7-6-20-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyFVILQESQIBYVMD-NCWAPJAISA-N
MW293.32 g/mol
LogP1.69
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid (PubChem CID 61173425) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
PubChem CID61173425
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-3-9(2)13(15(18)19)16-14(17)10-4-5-11-12(8-10)21-7-6-20-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1
InChIKeyFVILQESQIBYVMD-NCWAPJAISA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2S,3S)-2-[(3,4-dihydroxybenzoyl)amino]-3-methylpentanoic acid
CID 107728036
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
2-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylpentanoic acid
CID 107674660
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetamide
CID 82122108

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid (CID 61173425) is (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid?
The InChIKey is FVILQESQIBYVMD-NCWAPJAISA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-9(2)13(15(18)19)16-14(17)10-4-5-11-12(8-10)21-7-6-20-11/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,16,17)(H,18,19)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.69, 5 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-6-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61173425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).