(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid

C6H8FNO3 — CID 54215539

IUPAC(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
SMILESC[C@H](NC(=O)C=CF)C(=O)O
InChIInChI=1S/C6H8FNO3/c1-4(6(10)11)8-5(9)2-3-7/h2-4H,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyPYXWEILEONZJLH-BYPYZUCNSA-N
MW161.13 g/mol
LogP0.06
Rot. Bonds3

About (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid

(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid (PubChem CID 54215539) has the molecular formula C6H8FNO3 and a molecular weight of 161.13 g/mol. Its IUPAC name is (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
PubChem CID54215539
Molecular FormulaC6H8FNO3
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid
SMILESC[C@H](NC(=O)C=CF)C(=O)O
InChIInChI=1S/C6H8FNO3/c1-4(6(10)11)8-5(9)2-3-7/h2-4H,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyPYXWEILEONZJLH-BYPYZUCNSA-N
XLogP0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-4,4-dimethylpent-2-enoyl]amino]propanoic acid
CID 115731134
(2S)-2-(3-deuterioprop-2-enoylamino)propanoic acid
CID 139775909
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 19176841
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
2-[[(E)-3-(cyclopenten-1-yl)prop-2-enoyl]amino]propanoic acid
CID 115731165
(2R)-2-[3-(3-methylphenyl)prop-2-enoylamino]propanoic acid
CID 78972886
2-[[7-(1-carboxyethylamino)-2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxoheptanoyl]amino]propanoic acid
CID 3926618
(E)-4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 43545477
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid (CID 54215539) is (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid is C[C@H](NC(=O)C=CF)C(=O)O.
What is the InChIKey of (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid?
The InChIKey is PYXWEILEONZJLH-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8FNO3/c1-4(6(10)11)8-5(9)2-3-7/h2-4H,1H3,(H,8,9)(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid?
(2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid has a molecular weight of 161.13 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoroprop-2-enoylamino)propanoic acid is sourced from PubChem (CID 54215539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).