[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate

C17H26F6N4O8 — CID 10864361

IUPAC[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H](NC(=O)[C@@H](C)NC(=O)CC(N[C@@H](C)C(=O)[NH2+]O)C(F)(F)F)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H25F3N4O6.C2HF3O2/c1-6(2)11(14(26)27)21-12(24)7(3)20-10(23)5-9(15(16,17)18)19-8(4)13(25)22-28;3-2(4,5)1(6)7/h6-9,11,19,28H,5H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27);(H,6,7)/t7-,8+,9?,11+;/m1./s1
InChIKeyKNBMCKHOBPTMQK-AMAUGJOYSA-N
MW528.40 g/mol
LogP-2.21
Rot. Bonds10

About [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate

[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate (PubChem CID 10864361) has the molecular formula C17H26F6N4O8 and a molecular weight of 528.40 g/mol. Its IUPAC name is [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate
PubChem CID10864361
Molecular FormulaC17H26F6N4O8
Molecular Weight528.40 g/mol
Exact Mass528.17
IUPAC Name[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate
SMILESCC(C)[C@H](NC(=O)[C@@H](C)NC(=O)CC(N[C@@H](C)C(=O)[NH2+]O)C(F)(F)F)C(=O)O.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H25F3N4O6.C2HF3O2/c1-6(2)11(14(26)27)21-12(24)7(3)20-10(23)5-9(15(16,17)18)19-8(4)13(25)22-28;3-2(4,5)1(6)7/h6-9,11,19,28H,5H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27);(H,6,7)/t7-,8+,9?,11+;/m1./s1
InChIKeyKNBMCKHOBPTMQK-AMAUGJOYSA-N
XLogP-2.21
TPSA201.57 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

methyl (2S)-2-[[4,4,4-trifluoro-3-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]butanoyl]amino]propanoate
CID 10939159
2-[2-[(2-isocyanatoacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 174532466
5,5,5-trifluoro-3-hydroxy-4-[2-[[5,5,5-trifluoro-3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoylamino]pentanoic acid
CID 21146028
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
(2S)-3-methyl-2-[[1,1,1-trifluoro-4-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4-oxobutan-2-yl]amino]butanoic acid
CID 11318966
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069
(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22654892
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
(2S)-2-amino-6-[[(2S)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 15000924
2-amino-6-[[1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 72742796
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate (CID 10864361) is [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate is CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)CC(N[C@@H](C)C(=O)[NH2+]O)C(F)(F)F)C(=O)O.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate?
The InChIKey is KNBMCKHOBPTMQK-AMAUGJOYSA-N. The full InChI is InChI=1S/C15H25F3N4O6.C2HF3O2/c1-6(2)11(14(26)27)21-12(24)7(3)20-10(23)5-9(15(16,17)18)19-8(4)13(25)22-28;3-2(4,5)1(6)7/h6-9,11,19,28H,5H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27);(H,6,7)/t7-,8+,9?,11+;/m1./s1.
What are the key properties of [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate?
[(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate has a molecular weight of 528.40 g/mol, XLogP of -2.21, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[[(2R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-1,1,1-trifluoro-4-oxobutan-2-yl]amino]propanoyl]-hydroxyazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10864361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).