1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C23H32N4O8 — CID 19951599

About 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19951599) has the molecular formula C23H32N4O8 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19951599
• Molecular Formula: C23H32N4O8
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.22
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C23H32N4O8/c1-12(2)19(22(33)27-9-3-4-17(27)23(34)35)26-21(32)16(11-18(29)30)25-20(31)15(24)10-13-5-7-14(28)8-6-13/h5-8,12,15-17,19,28H,3-4,9-11,24H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)(H,34,35)
• InChIKey: NBZQQBKYQKZSKR-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 199.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 19951599) is 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is NBZQQBKYQKZSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O8/c1-12(2)19(22(33)27-9-3-4-17(27)23(34)35)26-21(32)16(11-18(29)30)25-20(31)15(24)10-13-5-7-14(28)8-6-13/h5-8,12,15-17,19,28H,3-4,9-11,24H2,1-2H3,(H,25,31)(H,26,32)(H,29,30)(H,34,35).

What are the key properties of 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 492.53 g/mol, XLogP of -0.56, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19951599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).