bis(3-fluoropropyl) (2S)-2-aminopentanedioate

C11H19F2NO4 — CID 174597641

IUPACbis(3-fluoropropyl) (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)OCCCF)C(=O)OCCCF
InChIInChI=1S/C11H19F2NO4/c12-5-1-7-17-10(15)4-3-9(14)11(16)18-8-2-6-13/h9H,1-8,14H2/t9-/m0/s1
InChIKeyWLQROLRDMJZVQY-VIFPVBQESA-N
MW267.27 g/mol
LogP0.90
Rot. Bonds10

About bis(3-fluoropropyl) (2S)-2-aminopentanedioate

bis(3-fluoropropyl) (2S)-2-aminopentanedioate (PubChem CID 174597641) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is bis(3-fluoropropyl) (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namebis(3-fluoropropyl) (2S)-2-aminopentanedioate
PubChem CID174597641
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Namebis(3-fluoropropyl) (2S)-2-aminopentanedioate
SMILESN[C@@H](CCC(=O)OCCCF)C(=O)OCCCF
InChIInChI=1S/C11H19F2NO4/c12-5-1-7-17-10(15)4-3-9(14)11(16)18-8-2-6-13/h9H,1-8,14H2/t9-/m0/s1
InChIKeyWLQROLRDMJZVQY-VIFPVBQESA-N
XLogP0.90
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
CID 139681694
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
1-O-butyl 5-O-(2-oxoethyl) (2S)-2-aminopentanedioate
CID 118903057
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
4-amino-5-oxo-5-[2-(4-oxopentanoyloxy)ethoxy]pentanoic acid
CID 88870224

Frequently Asked Questions

What is the IUPAC name of bis(3-fluoropropyl) (2S)-2-aminopentanedioate?
The IUPAC name of bis(3-fluoropropyl) (2S)-2-aminopentanedioate (CID 174597641) is bis(3-fluoropropyl) (2S)-2-aminopentanedioate.
What is the SMILES notation for bis(3-fluoropropyl) (2S)-2-aminopentanedioate?
The canonical SMILES for bis(3-fluoropropyl) (2S)-2-aminopentanedioate is N[C@@H](CCC(=O)OCCCF)C(=O)OCCCF.
What is the InChIKey of bis(3-fluoropropyl) (2S)-2-aminopentanedioate?
The InChIKey is WLQROLRDMJZVQY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19F2NO4/c12-5-1-7-17-10(15)4-3-9(14)11(16)18-8-2-6-13/h9H,1-8,14H2/t9-/m0/s1.
What are the key properties of bis(3-fluoropropyl) (2S)-2-aminopentanedioate?
bis(3-fluoropropyl) (2S)-2-aminopentanedioate has a molecular weight of 267.27 g/mol, XLogP of 0.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluoropropyl) (2S)-2-aminopentanedioate is sourced from PubChem (CID 174597641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).