2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine

C16H24FNO9S — CID 175463137

IUPAC2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(F)cc(S(C)(=O)=O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18FNO3S.C4H6O6/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16;5-1(3(7)8)2(6)4(9)10/h7-9,14H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyRVVLSGZJNROIAK-UHFFFAOYSA-N
MW425.43 g/mol
LogP-0.51
Rot. Bonds10

About 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine

2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine (PubChem CID 175463137) has the molecular formula C16H24FNO9S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
PubChem CID175463137
Molecular FormulaC16H24FNO9S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine
SMILESCCCNCCOc1cc(F)cc(S(C)(=O)=O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H18FNO3S.C4H6O6/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16;5-1(3(7)8)2(6)4(9)10/h7-9,14H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyRVVLSGZJNROIAK-UHFFFAOYSA-N
XLogP-0.51
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine 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

2-(3-fluoro-5-methylsulfonylphenoxy)-N-propylacetamide
CID 155340732
tert-butyl N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]carbamate
CID 70980523
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
2-(3-fluoro-5-methylsulfonylphenoxy)ethanamine
CID 70979658
(Z)-2-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]but-2-enedioic acid
CID 175463139
2,3-dihydroxybutanedioic acid;N-propylpropan-1-amine
CID 139301473
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722559
N-[2-(3,5-difluorophenoxy)ethyl]hexan-1-amine
CID 62783809
N-[2-(3,5-difluorophenoxy)ethyl]-2-ethoxyethanamine
CID 62784360
(3-fluoro-5-methylsulfonylphenyl) trifluoromethanesulfonate
CID 174416516
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine (CID 175463137) is 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine is CCCNCCOc1cc(F)cc(S(C)(=O)=O)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine?
The InChIKey is RVVLSGZJNROIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S.C4H6O6/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16;5-1(3(7)8)2(6)4(9)10/h7-9,14H,3-6H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine?
2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine has a molecular weight of 425.43 g/mol, XLogP of -0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 175463137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).