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

C19H30N6O8 — CID 18252658

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (PubChem CID 18252658) has the molecular formula C19H30N6O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18252658
• Molecular Formula: C19H30N6O8
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.21
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N6O8/c1-3-9(2)15(19(32)33)25-17(30)12(4-10-6-21-8-22-10)23-18(31)13(7-26)24-16(29)11(20)5-14(27)28/h6,8-9,11-13,15,26H,3-5,7,20H2,1-2H3,(H,21,22)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)
• InChIKey: OFSVNTBFVOOKIZ-UHFFFAOYSA-N
• XLogP: -2.67
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid (CID 18252658) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O.

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

The InChIKey is OFSVNTBFVOOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O8/c1-3-9(2)15(19(32)33)25-17(30)12(4-10-6-21-8-22-10)23-18(31)13(7-26)24-16(29)11(20)5-14(27)28/h6,8-9,11-13,15,26H,3-5,7,20H2,1-2H3,(H,21,22)(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33).

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

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 470.48 g/mol, XLogP of -2.67, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18252658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).