2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C18H28N4O9S — CID 10205814

About 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10205814) has the molecular formula C18H28N4O9S and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10205814
• Molecular Formula: C18H28N4O9S
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=CCO/N=C(/CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OCC
• InChI: InChI=1S/C18H28N4O9S/c1-3-7-31-22-13(18(29)30-4-2)10-32-9-12(16(26)20-8-15(24)25)21-14(23)6-5-11(19)17(27)28/h3,11-12H,1,4-10,19H2,2H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-13-
• InChIKey: XIYRDKITMSLPHF-XKZIYDEJSA-N
• XLogP: -1.28
• TPSA: 206.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 10205814) is 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C=CCO/N=C(/CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)OCC.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XIYRDKITMSLPHF-XKZIYDEJSA-N. The full InChI is InChI=1S/C18H28N4O9S/c1-3-7-31-22-13(18(29)30-4-2)10-32-9-12(16(26)20-8-15(24)25)21-14(23)6-5-11(19)17(27)28/h3,11-12H,1,4-10,19H2,2H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-13-.

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 476.51 g/mol, XLogP of -1.28, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-[(2E)-3-ethoxy-3-oxo-2-prop-2-enoxyiminopropyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).