2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C13H20N6O6 — CID 18488192

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18488192) has the molecular formula C13H20N6O6 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 18488192
• Molecular Formula: C13H20N6O6
• Molecular Weight: 356.34 g/mol
• Exact Mass: 356.14
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H20N6O6/c14-2-10(21)18-8(1-7-3-15-6-17-7)13(25)19-9(5-20)12(24)16-4-11(22)23/h3,6,8-9,20H,1-2,4-5,14H2,(H,15,17)(H,16,24)(H,18,21)(H,19,25)(H,22,23)
• InChIKey: IVHLGLQQUZLYMA-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.34
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18488192) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NCC(=O)O.

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

The InChIKey is IVHLGLQQUZLYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O6/c14-2-10(21)18-8(1-7-3-15-6-17-7)13(25)19-9(5-20)12(24)16-4-11(22)23/h3,6,8-9,20H,1-2,4-5,14H2,(H,15,17)(H,16,24)(H,18,21)(H,19,25)(H,22,23).

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

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 356.34 g/mol, XLogP of -3.93, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18488192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).