(2S)-2-(3-fluoropropylamino)pentanedioic acid

C8H14FNO4 — CID 142782231

IUPAC(2S)-2-(3-fluoropropylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCF)C(=O)O
InChIInChI=1S/C8H14FNO4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyWECDOYIWYDTFMX-LURJTMIESA-N
MW207.20 g/mol
LogP0.25
Rot. Bonds8

About (2S)-2-(3-fluoropropylamino)pentanedioic acid

(2S)-2-(3-fluoropropylamino)pentanedioic acid (PubChem CID 142782231) has the molecular formula C8H14FNO4 and a molecular weight of 207.20 g/mol. Its IUPAC name is (2S)-2-(3-fluoropropylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluoropropylamino)pentanedioic acid
PubChem CID142782231
Molecular FormulaC8H14FNO4
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-(3-fluoropropylamino)pentanedioic acid
SMILESO=C(O)CC[C@H](NCCCF)C(=O)O
InChIInChI=1S/C8H14FNO4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyWECDOYIWYDTFMX-LURJTMIESA-N
XLogP0.25
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750
2-(4-carboxyhexylamino)pentanedioic acid
CID 160711240
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoropropylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(3-fluoropropylamino)pentanedioic acid (CID 142782231) is (2S)-2-(3-fluoropropylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(3-fluoropropylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(3-fluoropropylamino)pentanedioic acid is O=C(O)CC[C@H](NCCCF)C(=O)O.
What is the InChIKey of (2S)-2-(3-fluoropropylamino)pentanedioic acid?
The InChIKey is WECDOYIWYDTFMX-LURJTMIESA-N. The full InChI is InChI=1S/C8H14FNO4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-5H2,(H,11,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-fluoropropylamino)pentanedioic acid?
(2S)-2-(3-fluoropropylamino)pentanedioic acid has a molecular weight of 207.20 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoropropylamino)pentanedioic acid is sourced from PubChem (CID 142782231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).