2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C15H24N4O9S — CID 87712961

About 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87712961) has the molecular formula C15H24N4O9S and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87712961
• Molecular Formula: C15H24N4O9S
• Molecular Weight: 436.44 g/mol
• Exact Mass: 436.13
• IUPAC Name: 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)/C(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(C)C(=O)O)=N\O
• InChI: InChI=1S/C15H24N4O9S/c1-3-28-14(24)10(18-27)7-29-6-9(12(21)19(2)15(25)26)17-11(20)5-4-8(16)13(22)23/h8-9,27H,3-7,16H2,1-2H3,(H,17,20)(H,22,23)(H,25,26)/b18-10-
• InChIKey: GDBXYXSZFMZHOW-ZDLGFXPLSA-N
• XLogP: -1.07
• TPSA: 208.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.44
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 87712961) is 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)/C(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)N(C)C(=O)O)=N\O.

What is the InChIKey of 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GDBXYXSZFMZHOW-ZDLGFXPLSA-N. The full InChI is InChI=1S/C15H24N4O9S/c1-3-28-14(24)10(18-27)7-29-6-9(12(21)19(2)15(25)26)17-11(20)5-4-8(16)13(22)23/h8-9,27H,3-7,16H2,1-2H3,(H,17,20)(H,22,23)(H,25,26)/b18-10-.

What are the key properties of 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 436.44 g/mol, XLogP of -1.07, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-[carboxy(methyl)amino]-3-[(2E)-3-ethoxy-2-hydroxyimino-3-oxopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87712961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).