(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

C19H24F3N5O8 — CID 130454143

IUPAC(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
SMILESC[C@H](NC(=O)Cc1ccncc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O6.C2HF3O2/c1-9(20-14(24)7-11-3-5-19-6-4-11)15(25)21-10(2)16(26)22-12(17(27)28)8-13(18)23;3-2(4,5)1(6)7/h3-6,9-10,12H,7-8H2,1-2H3,(H2,18,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28);(H,6,7)/t9-,10+,12-;/m0./s1
InChIKeyQXXKGCRWTRDZHW-UQBXUTNJSA-N
MW507.42 g/mol
LogP-1.29
Rot. Bonds10

About (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

(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 (PubChem CID 130454143) has the molecular formula C19H24F3N5O8 and a molecular weight of 507.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130454143
Molecular FormulaC19H24F3N5O8
Molecular Weight507.42 g/mol
Exact Mass507.16
IUPAC Name(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
SMILESC[C@H](NC(=O)Cc1ccncc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O6.C2HF3O2/c1-9(20-14(24)7-11-3-5-19-6-4-11)15(25)21-10(2)16(26)22-12(17(27)28)8-13(18)23;3-2(4,5)1(6)7/h3-6,9-10,12H,7-8H2,1-2H3,(H2,18,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28);(H,6,7)/t9-,10+,12-;/m0./s1
InChIKeyQXXKGCRWTRDZHW-UQBXUTNJSA-N
XLogP-1.29
TPSA217.88 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[methyl-(2-pyridin-4-ylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 135133984
(2S)-4-amino-4-oxo-2-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanoic acid
CID 161284454
(2S)-2-[[(2S,5R)-2-methyl-4-oxo-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]butanediamide
CID 158338551
(2,2,2-trifluoroacetyl) (2S)-4-amino-4-oxo-2-[[(2S)-2-[[(2S)-2-(pyridine-4-carbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 134608606
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
2-[[4-amino-4-oxo-2-[(2-phenylacetyl)amino]butanoyl]amino]propanoic acid
CID 146381982
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
4-amino-2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 19952800
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-pyridin-4-ylpropanoic acid
CID 91438013
4-amino-2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]-4-oxobutanoic acid
CID 175377937
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](NC(=O)Cc1ccncc1)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is QXXKGCRWTRDZHW-UQBXUTNJSA-N. The full InChI is InChI=1S/C17H23N5O6.C2HF3O2/c1-9(20-14(24)7-11-3-5-19-6-4-11)15(25)21-10(2)16(26)22-12(17(27)28)8-13(18)23;3-2(4,5)1(6)7/h3-6,9-10,12H,7-8H2,1-2H3,(H2,18,23)(H,20,24)(H,21,25)(H,22,26)(H,27,28);(H,6,7)/t9-,10+,12-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 507.42 g/mol, XLogP of -1.29, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130454143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).