2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C13H23N5O7S — CID 18257188

About 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18257188) has the molecular formula C13H23N5O7S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• PubChem CID: 18257188
• Molecular Formula: C13H23N5O7S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.13
• IUPAC Name: 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O
• InChI: InChI=1S/C13H23N5O7S/c14-6(5-26)11(23)17-7(1-2-9(15)20)13(25)18-8(4-19)12(24)16-3-10(21)22/h6-8,19,26H,1-5,14H2,(H2,15,20)(H,16,24)(H,17,23)(H,18,25)(H,21,22)
• InChIKey: KMZCGXUHZMGNHU-UHFFFAOYSA-N
• XLogP: -4.33
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	-4.33
H-Bond Donors ≤ 5	8
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-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18257188) is 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(CO)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

The InChIKey is KMZCGXUHZMGNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7S/c14-6(5-26)11(23)17-7(1-2-9(15)20)13(25)18-8(4-19)12(24)16-3-10(21)22/h6-8,19,26H,1-5,14H2,(H2,15,20)(H,16,24)(H,17,23)(H,18,25)(H,21,22).

What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?

2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 393.42 g/mol, XLogP of -4.33, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18257188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).