2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C13H19N3O9S — CID 10157384

About 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10157384) has the molecular formula C13H19N3O9S and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10157384
• Molecular Formula: C13H19N3O9S
• Molecular Weight: 393.37 g/mol
• Exact Mass: 393.08
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCC(=O)C(=O)O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C13H19N3O9S/c14-6(12(22)23)1-2-9(18)16-7(11(21)15-3-10(19)20)4-26-5-8(17)13(24)25/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H,24,25)
• InChIKey: JIQRLPPKVZZDAN-UHFFFAOYSA-N
• XLogP: -2.75
• TPSA: 213.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.37
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10157384) is 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCC(=O)C(=O)O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JIQRLPPKVZZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O9S/c14-6(12(22)23)1-2-9(18)16-7(11(21)15-3-10(19)20)4-26-5-8(17)13(24)25/h6-7H,1-5,14H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H,24,25).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 393.37 g/mol, XLogP of -2.75, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10157384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).