2-[2-[(3-azanyl-3,3-diphosphono-propyl)amino]ethanoylamino]-4-methyl-pentanoic acid dihydrate

Systemtic Name: 2-[2-[(3-azanyl-3,3-diphosphono-propyl)amino]ethanoylamino]-4-methyl-pentanoic acid dihydrate Openeye Name: 2-[[2-[(3-amino-3,3-diphosphono-propyl)amino]acetyl]amino]-4-methyl-pentanoic acid dihydrate CAS Name: 2-[[2-[(3-amino-3,3-diphosphonopropyl)amino]-1-oxoethyl]amino]-4-methylpentanoic acid dihydrate IUPAC Name: 2-[[2-[(3-amino-3,3-diphosphonopropyl)amino]acetyl]amino]-4-methylpentanoic acid dihydrate Traditional Name: 2-[[2-[(3-amino-3,3-diphosphono-propyl)amino]acetyl]amino]-4-methyl-valeric acid dihydrate Formula: C11H29N3O11P2 MolecularWeight: 441.308982

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O.O.O

Isomeric SMILES

CC(C)CC(C(=O)O)NC(=O)CNCCC(N)(P(=O)(O)O)P(=O)(O)O.O.O

InChI

InChI=1S/C11H25N3O9P2.2H2O/c1-7(2)5-8(10(16)17)14-9(15)6-13-4-3-11(12,24(18,19)20)25(21,22)23;;/h7-8,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20)(H2,21,22,23);2*1H2