(3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid

C18H28N2O7 — CID 54059717

About (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid (PubChem CID 54059717) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid
• PubChem CID: 54059717
• Molecular Formula: C18H28N2O7
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.19
• IUPAC Name: (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid
• SMILES: CC12CCC(C1)C(C)(C)C2(C)OC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C18H28N2O7/c1-16(2)9-5-6-17(3,8-9)18(16,4)27-15(26)12(14(24)25)20-13(23)10(19)7-11(21)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t9?,10-,12?,17?,18?/m0/s1
• InChIKey: LYUQSMXLGXSOMD-CIWHQKQPSA-N
• XLogP: 0.51
• TPSA: 156.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.43
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid (CID 54059717) is (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid is CC12CCC(C1)C(C)(C)C2(C)OC(=O)C(NC(=O)[C@@H](N)CC(=O)O)C(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid?

The InChIKey is LYUQSMXLGXSOMD-CIWHQKQPSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-16(2)9-5-6-17(3,8-9)18(16,4)27-15(26)12(14(24)25)20-13(23)10(19)7-11(21)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t9?,10-,12?,17?,18?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 384.43 g/mol, XLogP of 0.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54059717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).