acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C17H30N6O6 — CID 67845541

About acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 67845541) has the molecular formula C17H30N6O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 67845541
• Molecular Formula: C17H30N6O6
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.22
• IUPAC Name: acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CC(=O)O.C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C15H26N6O4.C2H4O2/c1-9(17)13(22)21-12(6-10-7-18-8-19-10)14(23)20-11(15(24)25)4-2-3-5-16;1-2(3)4/h7-9,11-12H,2-6,16-17H2,1H3,(H,18,19)(H,20,23)(H,21,22)(H,24,25);1H3,(H,3,4)/t9-,11-,12-;/m0./s1
• InChIKey: YFBQFIZCNZXQCW-LBRAPMIBSA-N
• XLogP: -1.43
• TPSA: 213.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 67845541) is acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CC(=O)O.C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is YFBQFIZCNZXQCW-LBRAPMIBSA-N. The full InChI is InChI=1S/C15H26N6O4.C2H4O2/c1-9(17)13(22)21-12(6-10-7-18-8-19-10)14(23)20-11(15(24)25)4-2-3-5-16;1-2(3)4/h7-9,11-12H,2-6,16-17H2,1H3,(H,18,19)(H,20,23)(H,21,22)(H,24,25);1H3,(H,3,4)/t9-,11-,12-;/m0./s1.

What are the key properties of acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 414.46 g/mol, XLogP of -1.43, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 67845541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).