2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

C14H20N6O6 — CID 71403967

About 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 71403967) has the molecular formula C14H20N6O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• PubChem CID: 71403967
• Molecular Formula: C14H20N6O6
• Molecular Weight: 368.35 g/mol
• Exact Mass: 368.14
• IUPAC Name: 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
• SMILES: CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1
• InChIKey: INABZAYLAXZVLI-JTQLQIEISA-N
• XLogP: -3.11
• TPSA: 182.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.35
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 71403967) is 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?

The InChIKey is INABZAYLAXZVLI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1.

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

2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 368.35 g/mol, XLogP of -3.11, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 71403967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).