2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid

C12H14N2O5 — CID 115179287

IUPAC2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O5/c13-10(12(16)17)11(15)14-6-7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5,10H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyRAPZGURLVZJMSM-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.51
Rot. Bonds4

About 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid

2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid (PubChem CID 115179287) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
PubChem CID115179287
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
SMILESNC(C(=O)O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14N2O5/c13-10(12(16)17)11(15)14-6-7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5,10H,3-4,6,13H2,(H,14,15)(H,16,17)
InChIKeyRAPZGURLVZJMSM-UHFFFAOYSA-N
XLogP-0.51
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylbutanamide
CID 30476254
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpentanamide
CID 42905702
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylbutanoic acid
CID 120510601
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
CID 94334485

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid (CID 115179287) is 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid is NC(C(=O)O)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The InChIKey is RAPZGURLVZJMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-10(12(16)17)11(15)14-6-7-1-2-8-9(5-7)19-4-3-18-8/h1-2,5,10H,3-4,6,13H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid has a molecular weight of 266.25 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 115179287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).