2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C16H19F3N2O7 — CID 171324517

IUPAC2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O5.C2HF3O2/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21);(H,6,7)
InChIKeyVCOBIUADQLSCAH-UHFFFAOYSA-N
MW408.33 g/mol
LogP0.62
Rot. Bonds8

About 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171324517) has the molecular formula C16H19F3N2O7 and a molecular weight of 408.33 g/mol. Its IUPAC name is 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID171324517
Molecular FormulaC16H19F3N2O7
Molecular Weight408.33 g/mol
Exact Mass408.11
IUPAC Name2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N2O5.C2HF3O2/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21);(H,6,7)
InChIKeyVCOBIUADQLSCAH-UHFFFAOYSA-N
XLogP0.62
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603904
(2S)-2-[[(4R)-4-amino-3-oxo-5-phenylpentanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 71819130
(2S)-2-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-3-phenylpropanoic acid
CID 119366835
4-amino-5-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220387
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 67702873
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 171324517) is 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is NC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VCOBIUADQLSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.C2HF3O2/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21);(H,6,7).
What are the key properties of 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 408.33 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).