2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C12H21N5O7S — CID 18255438

About 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18255438) has the molecular formula C12H21N5O7S and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18255438
• Molecular Formula: C12H21N5O7S
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.12
• IUPAC Name: 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C12H21N5O7S/c13-5(4-25)10(21)17-6(1-8(14)19)11(22)15-2-9(20)16-7(3-18)12(23)24/h5-7,18,25H,1-4,13H2,(H2,14,19)(H,15,22)(H,16,20)(H,17,21)(H,23,24)
• InChIKey: BLIRAYSOVCVMAC-UHFFFAOYSA-N
• XLogP: -4.72
• TPSA: 213.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	-4.72
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-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18255438) is 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is NC(=O)CC(NC(=O)C(N)CS)C(=O)NCC(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The InChIKey is BLIRAYSOVCVMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O7S/c13-5(4-25)10(21)17-6(1-8(14)19)11(22)15-2-9(20)16-7(3-18)12(23)24/h5-7,18,25H,1-4,13H2,(H2,14,19)(H,15,22)(H,16,20)(H,17,21)(H,23,24).

What are the key properties of 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 379.40 g/mol, XLogP of -4.72, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18255438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).