97271-97-1 Purity
96%
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Specification
The molecular formula is C14H29N5O5.
The molecular weight is 347.41 g/mol.
The IUPAC name is acetic acid;(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.
The InChI is InChI=1S/C12H25N5O3.C2H4O2/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15;1-2(3)4/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16);1H3,(H,3,4)/t8-,9-;/m0./s1
The InChIKey is NETLCCJRXLZURZ-OZZZDHQUSA-N.
The Canonical SMILES is CC(C)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N.CC(=O)O.
The Isomeric SMILES is CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N.CC(=O)O.
The hydrogen bond donor count is 6.
The hydrogen bond acceptor count is 7.
The rotatable bond count is 9.