2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-chloranyl-propanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-chloranyl-propanoyl]amino]ethanoic acid Openeye Name: 2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-chloro-propanoyl]amino]acetic acid CAS Name: 2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-chloro-1-oxopropyl]amino]acetic acid IUPAC Name: 2-[[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-3-chloropropanoyl]amino]acetic acid Traditional Name: 2-[[(2S)-3-(1,3-benzodioxol-5-yl)-2-(chloromethyl)propanoyl]amino]acetic acid Formula: C13H14ClNO5 MolecularWeight: 299.70696

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CC(CCl)C(=O)NCC(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C[C@H](CCl)C(=O)NCC(=O)O

InChI

InChI=1S/C13H14ClNO5/c14-5-9(13(18)15-6-12(16)17)3-8-1-2-10-11(4-8)20-7-19-10/h1-2,4,9H,3,5-7H2,(H,15,18)(H,16,17)/t9-/m1/s1