(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate

C18H20F3N5O7 — CID 134608606

IUPAC(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate
SMILESC[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N5O7/c1-8(25-15(30)10-3-5-23-6-4-10)13(28)24-9(2)14(29)26-11(7-12(22)27)16(31)33-17(32)18(19,20)21/h3-6,8-9,11H,7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,30)(H,26,29)/t8-,9-,11-/m0/s1
InChIKeyLWCZKXNFTSZABF-QXEWZRGKSA-N
MW475.38 g/mol
LogP-1.30
Rot. Bonds9

About (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate

(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate (PubChem CID 134608606) has the molecular formula C18H20F3N5O7 and a molecular weight of 475.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate
PubChem CID134608606
Molecular FormulaC18H20F3N5O7
Molecular Weight475.38 g/mol
Exact Mass475.13
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate
SMILESC[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C18H20F3N5O7/c1-8(25-15(30)10-3-5-23-6-4-10)13(28)24-9(2)14(29)26-11(7-12(22)27)16(31)33-17(32)18(19,20)21/h3-6,8-9,11H,7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,30)(H,26,29)/t8-,9-,11-/m0/s1
InChIKeyLWCZKXNFTSZABF-QXEWZRGKSA-N
XLogP-1.30
TPSA186.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate with MolForge

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Related Compounds

N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 122212313
(2S)-4-amino-4-oxo-2-[[(2R)-2-[[(2S)-2-[(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 130454143
4-acetamido-N-[4-amino-1,4-dioxo-1-[2-(pyridine-4-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 10431799
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 135133984
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[1-oxo-1-(pyridin-4-ylmethylamino)propan-2-yl]benzamide
CID 10107876
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 122212314
N-(1-amino-3-methyl-1-oxobutan-2-yl)pyridine-4-carboxamide
CID 77389901
(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
CID 158338551
N-[2-[14-[[1-oxo-1-(pyridine-4-carbonylamino)propan-2-yl]amino]tetradecylamino]propanoyl]pyridine-4-carboxamide
CID 123825309
N-(1-amino-1-oxopropan-2-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 20768706

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate (CID 134608606) is (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate is C[C@H](NC(=O)c1ccncc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
The InChIKey is LWCZKXNFTSZABF-QXEWZRGKSA-N. The full InChI is InChI=1S/C18H20F3N5O7/c1-8(25-15(30)10-3-5-23-6-4-10)13(28)24-9(2)14(29)26-11(7-12(22)27)16(31)33-17(32)18(19,20)21/h3-6,8-9,11H,7H2,1-2H3,(H2,22,27)(H,24,28)(H,25,30)(H,26,29)/t8-,9-,11-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate?
(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 475.38 g/mol, XLogP of -1.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 134608606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).