2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

C12H21N5O6S — CID 18484796

About 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid

2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18484796) has the molecular formula C12H21N5O6S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18484796
• Molecular Formula: C12H21N5O6S
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.12
• IUPAC Name: 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C12H21N5O6S/c1-5(15-9(19)3-13)10(20)16-6(2-8(14)18)11(21)17-7(4-24)12(22)23/h5-7,24H,2-4,13H2,1H3,(H2,14,18)(H,15,19)(H,16,20)(H,17,21)(H,22,23)
• InChIKey: NTCZVDXYDOJRFA-UHFFFAOYSA-N
• XLogP: -3.69
• TPSA: 193.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.40
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid (CID 18484796) is 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is CC(NC(=O)CN)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is NTCZVDXYDOJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O6S/c1-5(15-9(19)3-13)10(20)16-6(2-8(14)18)11(21)17-7(4-24)12(22)23/h5-7,24H,2-4,13H2,1H3,(H2,14,18)(H,15,19)(H,16,20)(H,17,21)(H,22,23).

What are the key properties of 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid?

2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 363.40 g/mol, XLogP of -3.69, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[2-[(2-aminoacetyl)amino]propanoylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18484796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).