(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C10H15F3N2O7 — CID 166603904

IUPAC(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O5.C2HF3O2/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15;3-2(4,5)1(6)7/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);(H,6,7)/t4-,5-;/m0./s1
InChIKeyCANGULKFMKIYBP-FHAQVOQBSA-N
MW332.23 g/mol
LogP-0.60
Rot. Bonds6

About (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166603904) has the molecular formula C10H15F3N2O7 and a molecular weight of 332.23 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166603904
Molecular FormulaC10H15F3N2O7
Molecular Weight332.23 g/mol
Exact Mass332.08
IUPAC Name(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14N2O5.C2HF3O2/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15;3-2(4,5)1(6)7/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);(H,6,7)/t4-,5-;/m0./s1
InChIKeyCANGULKFMKIYBP-FHAQVOQBSA-N
XLogP-0.60
TPSA167.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6993184
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CID 24795462
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590
(2S)-2-amino-5-[[(1R)-1-carboxypropyl]amino]-5-oxopentanoic acid
CID 129361384
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-[(6-amino-4,4-dimethylhexanoyl)amino]propanoic acid
CID 65291208
2-amino-5-[[(1S)-1-carboxybutyl]amino]-5-oxopentanoic acid
CID 89120164
(2S)-2-amino-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
CID 10731266
(2S)-2-(decanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 87876051
2-(3-ethylsulfanylpropanoylamino)propanoic acid
CID 115731119
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 166603904) is (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CANGULKFMKIYBP-FHAQVOQBSA-N. The full InChI is InChI=1S/C8H14N2O5.C2HF3O2/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15;3-2(4,5)1(6)7/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15);(H,6,7)/t4-,5-;/m0./s1.
What are the key properties of (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 332.23 g/mol, XLogP of -0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166603904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).