(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C15H15F3N2O6 — CID 7828234

IUPAC(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O6/c1-26-13(24)8-2-4-9(5-3-8)19-12(23)10(6-7-11(21)22)20-14(25)15(16,17)18/h2-5,10H,6-7H2,1H3,(H,19,23)(H,20,25)(H,21,22)/t10-/m1/s1
InChIKeyIDWZAWAAAHZYGY-SNVBAGLBSA-N
MW376.29 g/mol
LogP1.32
Rot. Bonds7

About (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 7828234) has the molecular formula C15H15F3N2O6 and a molecular weight of 376.29 g/mol. Its IUPAC name is (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID7828234
Molecular FormulaC15H15F3N2O6
Molecular Weight376.29 g/mol
Exact Mass376.09
IUPAC Name(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESCOC(=O)c1ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H15F3N2O6/c1-26-13(24)8-2-4-9(5-3-8)19-12(23)10(6-7-11(21)22)20-14(25)15(16,17)18/h2-5,10H,6-7H2,1H3,(H,19,23)(H,20,25)(H,21,22)/t10-/m1/s1
InChIKeyIDWZAWAAAHZYGY-SNVBAGLBSA-N
XLogP1.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid with MolForge

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Related Compounds

methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
dimethyl (2S)-2-[[4-[(2,2,2-trifluoroacetyl)amino]benzoyl]amino](1,2,3,4,5-13C5)pentanedioate
CID 169447362
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]benzoate
CID 177474866
(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 71408395
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 7828234) is (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is COC(=O)c1ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is IDWZAWAAAHZYGY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15F3N2O6/c1-26-13(24)8-2-4-9(5-3-8)19-12(23)10(6-7-11(21)22)20-14(25)15(16,17)18/h2-5,10H,6-7H2,1H3,(H,19,23)(H,20,25)(H,21,22)/t10-/m1/s1.
What are the key properties of (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 376.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(4-methoxycarbonylanilino)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 7828234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).