2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C28H47N3O7S — CID 25258988

About 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25258988) has the molecular formula C28H47N3O7S and a molecular weight of 569.77 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 25258988
• Molecular Formula: C28H47N3O7S
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.31
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C28H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(35)39-21-23(27(36)30-20-25(33)34)31-24(32)19-18-22(29)28(37)38/h6-7,9-10,22-23H,2-5,8,11-21,29H2,1H3,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/b7-6+,10-9+
• InChIKey: YJQQAIHTFUJTEA-AVQMFFATSA-N
• XLogP: 3.94
• TPSA: 175.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	3.94
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 25258988) is 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is YJQQAIHTFUJTEA-AVQMFFATSA-N. The full InChI is InChI=1S/C28H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(35)39-21-23(27(36)30-20-25(33)34)31-24(32)19-18-22(29)28(37)38/h6-7,9-10,22-23H,2-5,8,11-21,29H2,1H3,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/b7-6+,10-9+.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 569.77 g/mol, XLogP of 3.94, 24 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[(9E,12E)-octadeca-9,12-dienoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25258988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).