(2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid

C31H30FN3O6 — CID 159414447

About (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid

(2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid (PubChem CID 159414447) has the molecular formula C31H30FN3O6 and a molecular weight of 559.59 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid
• PubChem CID: 159414447
• Molecular Formula: C31H30FN3O6
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.21
• IUPAC Name: (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid
• SMILES: C[C@@H](O)[C@@H](N)C(=O)O.N#Cc1ccc(F)c2ccccc12.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@@H](C)O)c2ccccc12
• InChI: InChI=1S/C16H15NO3.C11H6FN.C4H9NO3/c1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-2(6)3(5)4(7)8/h3-8,10,14,18H,9H2,1H3,(H,19,20);1-6H;2-3,6H,5H2,1H3,(H,7,8)/t10-,14-;;2-,3-/m1.1/s1
• InChIKey: LOZHNLYYFFIPNQ-MCQJLTMISA-N
• XLogP: 4.64
• TPSA: 169.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid?

The IUPAC name of (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid (CID 159414447) is (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid.

What is the SMILES notation for (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid?

The canonical SMILES for (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid is C[C@@H](O)[C@@H](N)C(=O)O.N#Cc1ccc(F)c2ccccc12.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@@H](C)O)c2ccccc12.

What is the InChIKey of (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid?

The InChIKey is LOZHNLYYFFIPNQ-MCQJLTMISA-N. The full InChI is InChI=1S/C16H15NO3.C11H6FN.C4H9NO3/c1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-2(6)3(5)4(7)8/h3-8,10,14,18H,9H2,1H3,(H,19,20);1-6H;2-3,6H,5H2,1H3,(H,7,8)/t10-,14-;;2-,3-/m1.1/s1.

What are the key properties of (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid?

(2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid has a molecular weight of 559.59 g/mol, XLogP of 4.64, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-2-amino-3-hydroxybutanoic acid;4-fluoronaphthalene-1-carbonitrile;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid is sourced from PubChem (CID 159414447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).