(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid

C14H19NO4 — CID 120510601

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(16)17)15-8-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,9,13,15H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyXMGVWDFYQXGKRK-ZDUSSCGKSA-N
MW265.31 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid (PubChem CID 120510601) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
PubChem CID120510601
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)13(14(16)17)15-8-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,9,13,15H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyXMGVWDFYQXGKRK-ZDUSSCGKSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-methylbutanoic acid
CID 120511070
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanoate
CID 61498261
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-phenylpropanoic acid
CID 120510749
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-3-methylbutanoic acid
CID 120511120
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 115179287

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid (CID 120510601) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid is CC(C)[C@H](NCc1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid?
The InChIKey is XMGVWDFYQXGKRK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)13(14(16)17)15-8-10-3-4-11-12(7-10)19-6-5-18-11/h3-4,7,9,13,15H,5-6,8H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.66, 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-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid is sourced from PubChem (CID 120510601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).