2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

C23H33N5O6 — CID 18301147

About 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 18301147) has the molecular formula C23H33N5O6 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
• PubChem CID: 18301147
• Molecular Formula: C23H33N5O6
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C23H33N5O6/c1-12(2)8-16(24)21(31)27-18(9-14-10-25-17-7-5-4-6-15(14)17)22(32)26-13(3)20(30)28-19(11-29)23(33)34/h4-7,10,12-13,16,18-19,25,29H,8-9,11,24H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34)
• InChIKey: KEXQVUZNLXPVCB-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 186.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid (CID 18301147) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?

The InChIKey is KEXQVUZNLXPVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6/c1-12(2)8-16(24)21(31)27-18(9-14-10-25-17-7-5-4-6-15(14)17)22(32)26-13(3)20(30)28-19(11-29)23(33)34/h4-7,10,12-13,16,18-19,25,29H,8-9,11,24H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)(H,33,34).

What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid?

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 475.55 g/mol, XLogP of -0.37, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18301147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).