(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid

C12H12N2O6 — CID 30050555

IUPAC(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H12N2O6/c13-10(15)4-7(12(17)18)14-11(16)6-1-2-8-9(3-6)20-5-19-8/h1-3,7H,4-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyMAPURZLAJHYGFD-ZETCQYMHSA-N
MW280.24 g/mol
LogP-0.53
Rot. Bonds5

About (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid

(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid (PubChem CID 30050555) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
PubChem CID30050555
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C12H12N2O6/c13-10(15)4-7(12(17)18)14-11(16)6-1-2-8-9(3-6)20-5-19-8/h1-3,7H,4-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyMAPURZLAJHYGFD-ZETCQYMHSA-N
XLogP-0.53
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-(1,3-benzodioxole-5-carbonylamino)-5-oxopentanoic acid
CID 43175930
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2R)-2-[[25-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11-carbonyl]amino]butanedioic acid
CID 10580401
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2S)-4-amino-2-[(4-amino-3-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 103870110
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid (CID 30050555) is (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid?
The InChIKey is MAPURZLAJHYGFD-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O6/c13-10(15)4-7(12(17)18)14-11(16)6-1-2-8-9(3-6)20-5-19-8/h1-3,7H,4-5H2,(H2,13,15)(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid?
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid has a molecular weight of 280.24 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 30050555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).