(2S)-2-(1-fluoropropylamino)pentanedioic acid

C8H14FNO4 — CID 174597643

IUPAC(2S)-2-(1-fluoropropylamino)pentanedioic acid
SMILESCCC(F)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H14FNO4/c1-2-6(9)10-5(8(13)14)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChIKeyWMPVUNGLWWWPHR-ZBHICJROSA-N
MW207.20 g/mol
LogP0.60
Rot. Bonds7

About (2S)-2-(1-fluoropropylamino)pentanedioic acid

(2S)-2-(1-fluoropropylamino)pentanedioic acid (PubChem CID 174597643) has the molecular formula C8H14FNO4 and a molecular weight of 207.20 g/mol. Its IUPAC name is (2S)-2-(1-fluoropropylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-fluoropropylamino)pentanedioic acid
PubChem CID174597643
Molecular FormulaC8H14FNO4
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-(1-fluoropropylamino)pentanedioic acid
SMILESCCC(F)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H14FNO4/c1-2-6(9)10-5(8(13)14)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1
InChIKeyWMPVUNGLWWWPHR-ZBHICJROSA-N
XLogP0.60
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxy-2-methylpropyl)amino]pentanedioic acid
CID 134300874
2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[ethyl(hydroxy)phosphanyl]amino]pentanedioic acid
CID 175163363
(2S)-2-(3-hydroxypentanoylamino)pentanedioic acid
CID 90258666
(2S)-2-(2-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 61471190
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
(2R)-2-acetamidopentanedioic acid
CID 161394708
(2S)-2-(3-fluorohexanoylamino)pentanedioic acid
CID 101278167
(2S)-2-(2,2,2-trifluoroethylamino)pentanedioic acid
CID 118468848
(2R)-2-[(4-amino-1-carboxybutyl)amino]pentanedioic acid
CID 102061405
(2S)-2-[[(R)-(tert-butylamino)-hydroxymethyl]amino]pentanedioic acid
CID 59763153
(2S)-2-[[hydroxy(propyl)phosphanyl]amino]pentanedioic acid
CID 141452826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-fluoropropylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(1-fluoropropylamino)pentanedioic acid (CID 174597643) is (2S)-2-(1-fluoropropylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(1-fluoropropylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(1-fluoropropylamino)pentanedioic acid is CCC(F)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1-fluoropropylamino)pentanedioic acid?
The InChIKey is WMPVUNGLWWWPHR-ZBHICJROSA-N. The full InChI is InChI=1S/C8H14FNO4/c1-2-6(9)10-5(8(13)14)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-(1-fluoropropylamino)pentanedioic acid?
(2S)-2-(1-fluoropropylamino)pentanedioic acid has a molecular weight of 207.20 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-fluoropropylamino)pentanedioic acid is sourced from PubChem (CID 174597643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).