(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid

C9H13FN2O4 — CID 155426250

IUPAC(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESN[C@@H](CCCNC(=O)/C=C/C(=O)F)C(=O)O
InChIInChI=1S/C9H13FN2O4/c10-7(13)3-4-8(14)12-5-1-2-6(11)9(15)16/h3-4,6H,1-2,5,11H2,(H,12,14)(H,15,16)/b4-3+/t6-/m0/s1
InChIKeyYPNSIRACWREBIA-YUDCMIJISA-N
MW232.21 g/mol
LogP-0.65
Rot. Bonds7

About (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid

(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid (PubChem CID 155426250) has the molecular formula C9H13FN2O4 and a molecular weight of 232.21 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
PubChem CID155426250
Molecular FormulaC9H13FN2O4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
SMILESN[C@@H](CCCNC(=O)/C=C/C(=O)F)C(=O)O
InChIInChI=1S/C9H13FN2O4/c10-7(13)3-4-8(14)12-5-1-2-6(11)9(15)16/h3-4,6H,1-2,5,11H2,(H,12,14)(H,15,16)/b4-3+/t6-/m0/s1
InChIKeyYPNSIRACWREBIA-YUDCMIJISA-N
XLogP-0.65
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 28170985
(2R)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid
CID 155426123
(2R)-5-amino-2-(2,5-dioxopyrrol-1-yl)pentanoic acid;2,2,2-trifluoroacetic acid
CID 176307711
2-(l-gamma-Glutamylamino)ethyl acrylamide
CID 138404197
Hemoglobin Crosfumaril (Bovine)
CID 86278351
2-Amino-5-(prop-2-enoylamino)pentanoic acid
CID 10197981
(2S)-2-amino-5-(prop-2-enoylamino)pentanoic acid
CID 11654969
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(Z)-but-2-enedioic acid
CID 17754654
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid;(E)-but-2-enedioic acid
CID 17754655
5-(Carbamoylamino)-2-(prop-2-enoylamino)pentanoic acid
CID 18798148
5-Amino-5-oxo-2-(prop-2-enoylamino)pentanoic acid
CID 18798166
5-(Prop-2-enamido)pentanoic acid
CID 20387976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid (CID 155426250) is (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid is N[C@@H](CCCNC(=O)/C=C/C(=O)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid?
The InChIKey is YPNSIRACWREBIA-YUDCMIJISA-N. The full InChI is InChI=1S/C9H13FN2O4/c10-7(13)3-4-8(14)12-5-1-2-6(11)9(15)16/h3-4,6H,1-2,5,11H2,(H,12,14)(H,15,16)/b4-3+/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid?
(2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid has a molecular weight of 232.21 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(E)-4-fluoro-4-oxobut-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 155426250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).