(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid

C14H24FN3O4 — CID 143023762

IUPAC(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
SMILESCCC(NC(=O)C(C)N(C)F)C(=O)N(C)C/C=C(\C)C(=O)O
InChIInChI=1S/C14H24FN3O4/c1-6-11(16-12(19)10(3)18(5)15)13(20)17(4)8-7-9(2)14(21)22/h7,10-11H,6,8H2,1-5H3,(H,16,19)(H,21,22)/b9-7+
InChIKeyYWCZGJUKPROFSQ-VQHVLOKHSA-N
MW317.36 g/mol
LogP0.58
Rot. Bonds8

About (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid

(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid (PubChem CID 143023762) has the molecular formula C14H24FN3O4 and a molecular weight of 317.36 g/mol. Its IUPAC name is (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
PubChem CID143023762
Molecular FormulaC14H24FN3O4
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Name(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid
SMILESCCC(NC(=O)C(C)N(C)F)C(=O)N(C)C/C=C(\C)C(=O)O
InChIInChI=1S/C14H24FN3O4/c1-6-11(16-12(19)10(3)18(5)15)13(20)17(4)8-7-9(2)14(21)22/h7,10-11H,6,8H2,1-5H3,(H,16,19)(H,21,22)/b9-7+
InChIKeyYWCZGJUKPROFSQ-VQHVLOKHSA-N
XLogP0.58
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[[2-[(3-fluoro-3-methylbutanoyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 145131420
2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
CID 57131970
(Z)-4-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 58836423
(Z)-2-methyl-4-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
CID 70487670
(Z)-2-methyl-4-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
CID 70487672
(Z)-2-methyl-4-[(3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
CID 70487674
2-methyl-4-[(2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-4-oxobut-2-enoic acid
CID 70487675
4-[[5,6-Bis(methylamino)-6-oxohexyl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 72439783
(E,4S)-4-[[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 89273108
(E)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoic acid
CID 89273333
(E,4S)-4-[[(2S)-2-formamido-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 89273336
(E)-4-[ethyl-(2-formamidoacetyl)amino]-2-methylbut-2-enoic acid
CID 89273399

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid (CID 143023762) is (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid is CCC(NC(=O)C(C)N(C)F)C(=O)N(C)C/C=C(\C)C(=O)O.
What is the InChIKey of (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid?
The InChIKey is YWCZGJUKPROFSQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H24FN3O4/c1-6-11(16-12(19)10(3)18(5)15)13(20)17(4)8-7-9(2)14(21)22/h7,10-11H,6,8H2,1-5H3,(H,16,19)(H,21,22)/b9-7+.
What are the key properties of (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid?
(E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[2-[fluoro(methyl)amino]propanoylamino]butanoyl-methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 143023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).