2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

C21H29N5O8 — CID 100946272

About 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 100946272) has the molecular formula C21H29N5O8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 100946272
• Molecular Formula: C21H29N5O8
• Molecular Weight: 479.49 g/mol
• Exact Mass: 479.20
• IUPAC Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
• SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C21H29N5O8/c1-11(19(32)23-9-17(29)22-10-18(30)31)24-20(33)12(2)25-21(34)16(26-13(3)27)8-14-4-6-15(28)7-5-14/h4-7,11-12,16,28H,8-10H2,1-3H3,(H,22,29)(H,23,32)(H,24,33)(H,25,34)(H,26,27)(H,30,31)/t11-,12-,16-/m0/s1
• InChIKey: LZBKBWZREXPGPJ-MKBNYLNASA-N
• XLogP: -2.23
• TPSA: 203.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.49
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid (CID 100946272) is 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?

The InChIKey is LZBKBWZREXPGPJ-MKBNYLNASA-N. The full InChI is InChI=1S/C21H29N5O8/c1-11(19(32)23-9-17(29)22-10-18(30)31)24-20(33)12(2)25-21(34)16(26-13(3)27)8-14-4-6-15(28)7-5-14/h4-7,11-12,16,28H,8-10H2,1-3H3,(H,22,29)(H,23,32)(H,24,33)(H,25,34)(H,26,27)(H,30,31)/t11-,12-,16-/m0/s1.

What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid?

2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 479.49 g/mol, XLogP of -2.23, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 100946272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).