2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C21H30N4O7S — CID 18746991

About 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18746991) has the molecular formula C21H30N4O7S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18746991
• Molecular Formula: C21H30N4O7S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.18
• IUPAC Name: 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C21H30N4O7S/c1-11(26)17(22)19(29)24-15(10-33)20(30)25-8-2-3-16(25)18(28)23-14(21(31)32)9-12-4-6-13(27)7-5-12/h4-7,11,14-17,26-27,33H,2-3,8-10,22H2,1H3,(H,23,28)(H,24,29)(H,31,32)
• InChIKey: JHILZWVQAIVOMM-UHFFFAOYSA-N
• XLogP: -1.38
• TPSA: 182.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18746991) is 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(O)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is JHILZWVQAIVOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7S/c1-11(26)17(22)19(29)24-15(10-33)20(30)25-8-2-3-16(25)18(28)23-14(21(31)32)9-12-4-6-13(27)7-5-12/h4-7,11,14-17,26-27,33H,2-3,8-10,22H2,1H3,(H,23,28)(H,24,29)(H,31,32).

What are the key properties of 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 482.56 g/mol, XLogP of -1.38, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18746991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).