(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

C20H22F3N3O6 — CID 86622138

IUPAC(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c19-10-4-9-15(18(24)25)20-16(22)14-8-5-11-21(17(14)23)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-3,5-8,11,15H,4,9-10,12,19H2,(H,20,22)(H,24,25);(H,6,7)/t15-;/m0./s1
InChIKeyYQHOFWQYQFGJFG-RSAXXLAASA-N
MW457.41 g/mol
LogP1.45
Rot. Bonds8

About (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid

(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86622138) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86622138
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Name(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESNCCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O4.C2HF3O2/c19-10-4-9-15(18(24)25)20-16(22)14-8-5-11-21(17(14)23)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-3,5-8,11,15H,4,9-10,12,19H2,(H,20,22)(H,24,25);(H,6,7)/t15-;/m0./s1
InChIKeyYQHOFWQYQFGJFG-RSAXXLAASA-N
XLogP1.45
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-5-(1-aminoethylideneamino)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]pentanoic acid;2,2,2-trifluoroacetic acid
CID 86622171
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 25155211
(2S)-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]-5-(4,5-dihydro-1H-imidazol-2-ylamino)pentanoic acid
CID 25155209
(2S)-5-(1-aminoethylideneamino)-2-[[1-[(4-bromophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 25156297
5-(diaminomethylideneamino)-2-[[1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710124
(4S)-4-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 97338787
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2S)-2-[[1-[(6-fluoronaphthalen-2-yl)methyl]-2-oxopyridine-3-carbonyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoic acid
CID 143710044
5-(1-aminoethenylamino)-2-[[1-(2,2-dimethylpropyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
CID 143710062
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 7598014
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid (CID 86622138) is (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is NCCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YQHOFWQYQFGJFG-RSAXXLAASA-N. The full InChI is InChI=1S/C18H21N3O4.C2HF3O2/c19-10-4-9-15(18(24)25)20-16(22)14-8-5-11-21(17(14)23)12-13-6-2-1-3-7-13;3-2(4,5)1(6)7/h1-3,5-8,11,15H,4,9-10,12,19H2,(H,20,22)(H,24,25);(H,6,7)/t15-;/m0./s1.
What are the key properties of (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86622138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).