(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid

C24H39N5O9 — CID 145149681

About (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid

(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 145149681) has the molecular formula C24H39N5O9 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
• PubChem CID: 145149681
• Molecular Formula: C24H39N5O9
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.27
• IUPAC Name: (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid
• SMILES: C=C(C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC(=O)N(C)CC(=O)NC(C(=O)N[C@H](C)C(=O)O)C(C)CC
• InChI: InChI=1S/C24H39N5O9/c1-9-14(4)20(21(33)26-16(6)23(35)36)27-17(30)10-28(7)19(32)11-29(8)22(34)15(5)25-18(31)12-38-24(37)13(2)3/h14-16,20H,2,9-12H2,1,3-8H3,(H,25,31)(H,26,33)(H,27,30)(H,35,36)/t14?,15?,16-,20?/m1/s1
• InChIKey: ASRLQANEPUMTBP-WWTHOCDUSA-N
• XLogP: -1.35
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid (CID 145149681) is (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid is C=C(C)C(=O)OCC(=O)NC(C)C(=O)N(C)CC(=O)N(C)CC(=O)NC(C(=O)N[C@H](C)C(=O)O)C(C)CC.

What is the InChIKey of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?

The InChIKey is ASRLQANEPUMTBP-WWTHOCDUSA-N. The full InChI is InChI=1S/C24H39N5O9/c1-9-14(4)20(21(33)26-16(6)23(35)36)27-17(30)10-28(7)19(32)11-29(8)22(34)15(5)25-18(31)12-38-24(37)13(2)3/h14-16,20H,2,9-12H2,1,3-8H3,(H,25,31)(H,26,33)(H,27,30)(H,35,36)/t14?,15?,16-,20?/m1/s1.

What are the key properties of (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid?

(2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 541.60 g/mol, XLogP of -1.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-methyl-2-[[2-[methyl-[2-[methyl-[2-[[2-(2-methylprop-2-enoyloxy)acetyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 145149681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).