2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C16H26ClN3O10S — CID 3082980

About 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3082980) has the molecular formula C16H26ClN3O10S and a molecular weight of 487.92 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 3082980
• Molecular Formula: C16H26ClN3O10S
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.10
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSCC(=O)C(O)C(O)C(O)CCl)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C16H26ClN3O10S/c17-3-9(21)13(26)14(27)10(22)6-31-5-8(15(28)19-4-12(24)25)20-11(23)2-1-7(18)16(29)30/h7-9,13-14,21,26-27H,1-6,18H2,(H,19,28)(H,20,23)(H,24,25)(H,29,30)
• InChIKey: USEFBASXBCMOIP-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 236.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 3082980) is 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSCC(=O)C(O)C(O)C(O)CCl)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is USEFBASXBCMOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O10S/c17-3-9(21)13(26)14(27)10(22)6-31-5-8(15(28)19-4-12(24)25)20-11(23)2-1-7(18)16(29)30/h7-9,13-14,21,26-27H,1-6,18H2,(H,19,28)(H,20,23)(H,24,25)(H,29,30).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 487.92 g/mol, XLogP of -3.51, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(6-chloro-3,4,5-trihydroxy-2-oxohexyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3082980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).