2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium

C10H20FN2O4+ — CID 170721404

IUPAC2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
SMILESC[N+](C)(CF)CCOC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H19FN2O4/c1-13(2,7-11)5-6-17-9(14)4-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3/p+1/t8-/m0/s1
InChIKeySNFUDDHTZQSPPZ-QMMMGPOBSA-O
MW251.28 g/mol
LogP-0.27
Rot. Bonds8

About 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium

2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium (PubChem CID 170721404) has the molecular formula C10H20FN2O4+ and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium.

Molecular Properties

Compound Name2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
PubChem CID170721404
Molecular FormulaC10H20FN2O4+
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC Name2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium
SMILESC[N+](C)(CF)CCOC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C10H19FN2O4/c1-13(2,7-11)5-6-17-9(14)4-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3/p+1/t8-/m0/s1
InChIKeySNFUDDHTZQSPPZ-QMMMGPOBSA-O
XLogP-0.27
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium 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-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride
CID 174202164
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
CID 89422124
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
dipotassium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175019891
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925
2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CID 954
bis(2-[(2S)-2-amino-3-methylbutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium) dibromide
CID 170721389
bis(3-fluoropropyl) (2S)-2-aminopentanedioate
CID 174597641
(2R)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 7016383

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium?
The IUPAC name of 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium (CID 170721404) is 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium.
What is the SMILES notation for 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium?
The canonical SMILES for 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium is C[N+](C)(CF)CCOC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium?
The InChIKey is SNFUDDHTZQSPPZ-QMMMGPOBSA-O. The full InChI is InChI=1S/C10H19FN2O4/c1-13(2,7-11)5-6-17-9(14)4-3-8(12)10(15)16/h8H,3-7,12H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium?
2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium has a molecular weight of 251.28 g/mol, XLogP of -0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-4-carboxybutanoyl]oxyethyl-(fluoromethyl)-dimethylazanium is sourced from PubChem (CID 170721404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).