(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid

C20H30N4O6 — CID 11633185

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 11633185) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 11633185
• Molecular Formula: C20H30N4O6
• Molecular Weight: 422.48 g/mol
• Exact Mass: 422.22
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C20H30N4O6/c1-11(2)8-16(19(28)22-10-17(26)23-12(3)20(29)30)24-18(27)15(21)9-13-4-6-14(25)7-5-13/h4-7,11-12,15-16,25H,8-10,21H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)/t12-,15-,16-/m0/s1
• InChIKey: TZAKUOYPWDTUMH-RCBQFDQVSA-N
• XLogP: -0.50
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.48
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid (CID 11633185) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid.

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

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

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

The InChIKey is TZAKUOYPWDTUMH-RCBQFDQVSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-11(2)8-16(19(28)22-10-17(26)23-12(3)20(29)30)24-18(27)15(21)9-13-4-6-14(25)7-5-13/h4-7,11-12,15-16,25H,8-10,21H2,1-3H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)/t12-,15-,16-/m0/s1.

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

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 422.48 g/mol, XLogP of -0.50, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 11633185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).