2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid

C23H32N4O6 — CID 54174764

About 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid

2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid (PubChem CID 54174764) has the molecular formula C23H32N4O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
• PubChem CID: 54174764
• Molecular Formula: C23H32N4O6
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.23
• IUPAC Name: 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid
• SMILES: C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H32N4O6/c1-14(2)10-17(22(32)25-13-20(29)30)27-23(33)18(11-16-8-6-5-7-9-16)26-19(28)12-24-21(31)15(3)4/h5-9,14,17-18H,3,10-13H2,1-2,4H3,(H,24,31)(H,25,32)(H,26,28)(H,27,33)(H,29,30)/t17-,18-/m0/s1
• InChIKey: OXMPTOUMIXXMNT-ROUUACIJSA-N
• XLogP: 0.14
• TPSA: 153.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid (CID 54174764) is 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid is C=C(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

The InChIKey is OXMPTOUMIXXMNT-ROUUACIJSA-N. The full InChI is InChI=1S/C23H32N4O6/c1-14(2)10-17(22(32)25-13-20(29)30)27-23(33)18(11-16-8-6-5-7-9-16)26-19(28)12-24-21(31)15(3)4/h5-9,14,17-18H,3,10-13H2,1-2,4H3,(H,24,31)(H,25,32)(H,26,28)(H,27,33)(H,29,30)/t17-,18-/m0/s1.

What are the key properties of 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid?

2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid has a molecular weight of 460.53 g/mol, XLogP of 0.14, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-methyl-2-[[(2S)-2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 54174764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).