dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate

C32H32FK2N3O9 — CID 159196927

IUPACdipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate
SMILESC[C@H](O)[C@@H](N)C(=O)O.O=CO[O-].[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(F)c2ccccc12.[H-].[K+].[K+]
InChIInChI=1S/C16H15NO3.C11H6FN.C4H9NO3.CH2O3.2K.H/c1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;1-13-11-7-6-10(12)8-4-2-3-5-9(8)11;1-2(6)3(5)4(7)8;2-1-4-3;;;/h3-8,10,14,18H,9H2,1H3,(H,19,20);2-7H;2-3,6H,5H2,1H3,(H,7,8);1,3H;;;/q;;;;2*+1;-1/p-1/t10-,14+;;2-,3+;;;;/m0.0..../s1
InChIKeyRDLVMOWBZHGSSQ-HFTLLJECSA-M
MW699.81 g/mol
LogP-2.12
Rot. Bonds7

About dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate

dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate (PubChem CID 159196927) has the molecular formula C32H32FK2N3O9 and a molecular weight of 699.81 g/mol. Its IUPAC name is dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate.

Molecular Properties

Compound Namedipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate
PubChem CID159196927
Molecular FormulaC32H32FK2N3O9
Molecular Weight699.81 g/mol
Exact Mass699.14
IUPAC Namedipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate
SMILESC[C@H](O)[C@@H](N)C(=O)O.O=CO[O-].[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(F)c2ccccc12.[H-].[K+].[K+]
InChIInChI=1S/C16H15NO3.C11H6FN.C4H9NO3.CH2O3.2K.H/c1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;1-13-11-7-6-10(12)8-4-2-3-5-9(8)11;1-2(6)3(5)4(7)8;2-1-4-3;;;/h3-8,10,14,18H,9H2,1H3,(H,19,20);2-7H;2-3,6H,5H2,1H3,(H,7,8);1,3H;;;/q;;;;2*+1;-1/p-1/t10-,14+;;2-,3+;;;;/m0.0..../s1
InChIKeyRDLVMOWBZHGSSQ-HFTLLJECSA-M
XLogP-2.12
TPSA199.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.81
LogP ≤ 5-2.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate?
The IUPAC name of dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate (CID 159196927) is dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate.
What is the SMILES notation for dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate?
The canonical SMILES for dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate is C[C@H](O)[C@@H](N)C(=O)O.O=CO[O-].[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(F)c2ccccc12.[H-].[K+].[K+].
What is the InChIKey of dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate?
The InChIKey is RDLVMOWBZHGSSQ-HFTLLJECSA-M. The full InChI is InChI=1S/C16H15NO3.C11H6FN.C4H9NO3.CH2O3.2K.H/c1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;1-13-11-7-6-10(12)8-4-2-3-5-9(8)11;1-2(6)3(5)4(7)8;2-1-4-3;;;/h3-8,10,14,18H,9H2,1H3,(H,19,20);2-7H;2-3,6H,5H2,1H3,(H,7,8);1,3H;;;/q;;;;2*+1;-1/p-1/t10-,14+;;2-,3+;;;;/m0.0..../s1.
What are the key properties of dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate?
dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate has a molecular weight of 699.81 g/mol, XLogP of -2.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate is sourced from PubChem (CID 159196927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).