2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

C16H29N5O8S — CID 19940581

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 19940581) has the molecular formula C16H29N5O8S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 19940581
• Molecular Formula: C16H29N5O8S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.17
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(O)C(N)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O)C(C)O
• InChI: InChI=1S/C16H29N5O8S/c1-6(22)11(18)14(26)21-12(7(2)23)15(27)19-8(3-4-10(17)24)13(25)20-9(5-30)16(28)29/h6-9,11-12,22-23,30H,3-5,18H2,1-2H3,(H2,17,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)
• InChIKey: PQBMYFVXBBMILQ-UHFFFAOYSA-N
• XLogP: -4.19
• TPSA: 234.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	-4.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid (CID 19940581) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is CC(O)C(N)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CS)C(=O)O)C(C)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is PQBMYFVXBBMILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O8S/c1-6(22)11(18)14(26)21-12(7(2)23)15(27)19-8(3-4-10(17)24)13(25)20-9(5-30)16(28)29/h6-9,11-12,22-23,30H,3-5,18H2,1-2H3,(H2,17,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 451.50 g/mol, XLogP of -4.19, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 19940581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).