2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

C16H27N5O7S — CID 18260128

About 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid

2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18260128) has the molecular formula C16H27N5O7S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18260128
• Molecular Formula: C16H27N5O7S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.16
• IUPAC Name: 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C16H27N5O7S/c1-7(22)12(16(27)28)20-13(24)9(5-11(18)23)19-14(25)10-3-2-4-21(10)15(26)8(17)6-29/h7-10,12,22,29H,2-6,17H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28)
• InChIKey: PSBQTGBTVIKRHA-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 205.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	-3.46
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-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid (CID 18260128) is 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CC(N)=O)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.

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

The InChIKey is PSBQTGBTVIKRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O7S/c1-7(22)12(16(27)28)20-13(24)9(5-11(18)23)19-14(25)10-3-2-4-21(10)15(26)8(17)6-29/h7-10,12,22,29H,2-6,17H2,1H3,(H2,18,23)(H,19,25)(H,20,24)(H,27,28).

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

2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 433.49 g/mol, XLogP of -3.46, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).