2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H27N3O9S — CID 69140454

About 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 69140454) has the molecular formula C18H27N3O9S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 69140454
• Molecular Formula: C18H27N3O9S
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CN(C(=O)O)C(=O)C(CSCC(=O)C(=O)OC1CCCC1)NC(=O)CCC(N)C(=O)O
• InChI: InChI=1S/C18H27N3O9S/c1-21(18(28)29)15(24)12(20-14(23)7-6-11(19)16(25)26)8-31-9-13(22)17(27)30-10-4-2-3-5-10/h10-12H,2-9,19H2,1H3,(H,20,23)(H,25,26)(H,28,29)
• InChIKey: PGEMHMQKKNGHEI-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 193.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 69140454) is 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CN(C(=O)O)C(=O)C(CSCC(=O)C(=O)OC1CCCC1)NC(=O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PGEMHMQKKNGHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O9S/c1-21(18(28)29)15(24)12(20-14(23)7-6-11(19)16(25)26)8-31-9-13(22)17(27)30-10-4-2-3-5-10/h10-12H,2-9,19H2,1H3,(H,20,23)(H,25,26)(H,28,29).

What are the key properties of 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 461.49 g/mol, XLogP of -0.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[carboxy(methyl)amino]-3-(3-cyclopentyloxy-2,3-dioxopropyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 69140454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).