2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C19H28BrF2N3O7S — CID 118334647

About 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118334647) has the molecular formula C19H28BrF2N3O7S and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 118334647
• Molecular Formula: C19H28BrF2N3O7S
• Molecular Weight: 560.41 g/mol
• Exact Mass: 559.08
• IUPAC Name: 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCCC(=O)/C(=C/C(F)(F)Br)SC[C@H](NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C19H28BrF2N3O7S/c1-2-3-4-5-13(26)14(8-19(20,21)22)33-10-12(17(30)24-9-16(28)29)25-15(27)7-6-11(23)18(31)32/h8,11-12H,2-7,9-10,23H2,1H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)/b14-8-/t11?,12-/m0/s1
• InChIKey: JSGUYGIFNLFJOB-GTNLGZKLSA-N
• XLogP: 1.62
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.41
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118334647) is 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCCC(=O)/C(=C/C(F)(F)Br)SC[C@H](NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is JSGUYGIFNLFJOB-GTNLGZKLSA-N. The full InChI is InChI=1S/C19H28BrF2N3O7S/c1-2-3-4-5-13(26)14(8-19(20,21)22)33-10-12(17(30)24-9-16(28)29)25-15(27)7-6-11(23)18(31)32/h8,11-12H,2-7,9-10,23H2,1H3,(H,24,30)(H,25,27)(H,28,29)(H,31,32)/b14-8-/t11?,12-/m0/s1.

What are the key properties of 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 560.41 g/mol, XLogP of 1.62, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[(2R)-3-[(Z)-1-bromo-1,1-difluoro-4-oxonon-2-en-3-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118334647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).