methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid

C18H20FN3O8S2 — CID 86738562

IUPACmethyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid
SMILESCOC(=O)[C@](N)(CF)Cc1cnc[nH]1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C8H12FN3O2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-14-7(13)8(10,4-9)2-6-3-11-5-12-6/h1-6H,(H,11,12,13)(H,14,15,16);3,5H,2,4,10H2,1H3,(H,11,12)/t;8-/m.1/s1
InChIKeyXGDVOCURNFLEIJ-NIFFTEIASA-N
MW489.50 g/mol
LogP1.13
Rot. Bonds6

About methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid

methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid (PubChem CID 86738562) has the molecular formula C18H20FN3O8S2 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid
PubChem CID86738562
Molecular FormulaC18H20FN3O8S2
Molecular Weight489.50 g/mol
Exact Mass489.07
IUPAC Namemethyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid
SMILESCOC(=O)[C@](N)(CF)Cc1cnc[nH]1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C10H8O6S2.C8H12FN3O2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-14-7(13)8(10,4-9)2-6-3-11-5-12-6/h1-6H,(H,11,12,13)(H,14,15,16);3,5H,2,4,10H2,1H3,(H,11,12)/t;8-/m.1/s1
InChIKeyXGDVOCURNFLEIJ-NIFFTEIASA-N
XLogP1.13
TPSA189.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trityl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate
CID 22821410
methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
CID 62761936
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
methyl (2S)-2-(difluoromethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 114011824
CID 101407841
CID 101407841
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
(2S)-3-(1H-imidazol-5-yl)-2-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propyl]amino]propanamide
CID 67722966
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
CID 23403341
methyl (2S)-2-(1H-imidazol-5-ylmethylamino)propanoate
CID 62763548
methyl 3-(1H-imidazol-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 550126

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid?
The IUPAC name of methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid (CID 86738562) is methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid.
What is the SMILES notation for methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid?
The canonical SMILES for methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid is COC(=O)[C@](N)(CF)Cc1cnc[nH]1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12.
What is the InChIKey of methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid?
The InChIKey is XGDVOCURNFLEIJ-NIFFTEIASA-N. The full InChI is InChI=1S/C10H8O6S2.C8H12FN3O2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;1-14-7(13)8(10,4-9)2-6-3-11-5-12-6/h1-6H,(H,11,12,13)(H,14,15,16);3,5H,2,4,10H2,1H3,(H,11,12)/t;8-/m.1/s1.
What are the key properties of methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid?
methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid has a molecular weight of 489.50 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate;naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 86738562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).