2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

C19H30N6O7 — CID 18240288

About 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (PubChem CID 18240288) has the molecular formula C19H30N6O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• PubChem CID: 18240288
• Molecular Formula: C19H30N6O7
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
• SMILES: CC(N)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)O)C(C)C
• InChI: InChI=1S/C19H30N6O7/c1-9(2)15(25-16(28)10(3)20)18(30)24-13(6-11-7-21-8-22-11)17(29)23-12(19(31)32)4-5-14(26)27/h7-10,12-13,15H,4-6,20H2,1-3H3,(H,21,22)(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32)
• InChIKey: TZHZXEHTFQXKHP-UHFFFAOYSA-N
• XLogP: -1.64
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid (CID 18240288) is 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

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

What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

The InChIKey is TZHZXEHTFQXKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O7/c1-9(2)15(25-16(28)10(3)20)18(30)24-13(6-11-7-21-8-22-11)17(29)23-12(19(31)32)4-5-14(26)27/h7-10,12-13,15H,4-6,20H2,1-3H3,(H,21,22)(H,23,29)(H,24,30)(H,25,28)(H,26,27)(H,31,32).

What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid?

2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid has a molecular weight of 454.48 g/mol, XLogP of -1.64, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18240288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).