2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C22H32N4O7S — CID 18744590

About 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18744590) has the molecular formula C22H32N4O7S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18744590
• Molecular Formula: C22H32N4O7S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.20
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C22H32N4O7S/c1-34-10-8-16(22(32)33)24-20(30)18-3-2-9-26(18)21(31)17(25-19(29)15(23)12-27)11-13-4-6-14(28)7-5-13/h4-7,15-18,27-28H,2-3,8-12,23H2,1H3,(H,24,30)(H,25,29)(H,32,33)
• InChIKey: FURJPKLVFQQMJV-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 182.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 18744590) is 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FURJPKLVFQQMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O7S/c1-34-10-8-16(22(32)33)24-20(30)18-3-2-9-26(18)21(31)17(25-19(29)15(23)12-27)11-13-4-6-14(28)7-5-13/h4-7,15-18,27-28H,2-3,8-12,23H2,1H3,(H,24,30)(H,25,29)(H,32,33).

What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?

2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 496.59 g/mol, XLogP of -0.95, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18744590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).