(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid

C19H34N6O9 — CID 158077754

About (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid (PubChem CID 158077754) has the molecular formula C19H34N6O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid
• PubChem CID: 158077754
• Molecular Formula: C19H34N6O9
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.24
• IUPAC Name: (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid
• SMILES: CN[C@@H](CCC(=O)O)C(=O)O.CN[C@@H](CCC(N)=O)C(=O)O.CN[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C7H11N3O2.C6H12N2O3.C6H11NO4/c1-8-6(7(11)12)2-5-3-9-4-10-5;1-8-4(6(10)11)2-3-5(7)9;1-7-4(6(10)11)2-3-5(8)9/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t6-;2*4-/m000/s1
• InChIKey: FMORBDPUTPPEEG-ATLDBXGASA-N
• XLogP: -1.93
• TPSA: 257.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid?

The IUPAC name of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid (CID 158077754) is (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid.

What is the SMILES notation for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid?

The canonical SMILES for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid is CN[C@@H](CCC(=O)O)C(=O)O.CN[C@@H](CCC(N)=O)C(=O)O.CN[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid?

The InChIKey is FMORBDPUTPPEEG-ATLDBXGASA-N. The full InChI is InChI=1S/C7H11N3O2.C6H12N2O3.C6H11NO4/c1-8-6(7(11)12)2-5-3-9-4-10-5;1-8-4(6(10)11)2-3-5(7)9;1-7-4(6(10)11)2-3-5(8)9/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12);4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t6-;2*4-/m000/s1.

What are the key properties of (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid?

(2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid has a molecular weight of 490.51 g/mol, XLogP of -1.93, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-(methylamino)-5-oxopentanoic acid;(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;(2S)-2-(methylamino)pentanedioic acid is sourced from PubChem (CID 158077754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).