(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C7H8F3N2O4- — CID 6993253

IUPAC(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESNC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H9F3N2O4/c8-7(9,10)6(16)12-3(5(14)15)1-2-4(11)13/h3H,1-2H2,(H2,11,13)(H,12,16)(H,14,15)/p-1/t3-/m0/s1
InChIKeyDZSRTQQASVFEBN-VKHMYHEASA-M
MW241.14 g/mol
LogP-1.95
Rot. Bonds5

About (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 6993253) has the molecular formula C7H8F3N2O4- and a molecular weight of 241.14 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID6993253
Molecular FormulaC7H8F3N2O4-
Molecular Weight241.14 g/mol
Exact Mass241.04
IUPAC Name(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESNC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)[O-]
InChIInChI=1S/C7H9F3N2O4/c8-7(9,10)6(16)12-3(5(14)15)1-2-4(11)13/h3H,1-2H2,(H2,11,13)(H,12,16)(H,14,15)/p-1/t3-/m0/s1
InChIKeyDZSRTQQASVFEBN-VKHMYHEASA-M
XLogP-1.95
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.14
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931
sodium (2S)-5-amino-5-oxo-2-(sulfanylamino)pentanoate
CID 172718737
5-amino-5-oxo-2-(2,2,3,3-tetrafluoropropanoylamino)pentanoic acid
CID 114032465
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
(2S)-5-amino-2-[(2-amino-2-methylpropanoyl)amino]-5-oxopentanoic acid
CID 61267028
zinc (2S)-2-(carbamoylamino)pentanedioate
CID 175394718
3-[[(2S)-4-carboxylato-1-[[(1S)-1,3-dicarboxylatopropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioate
CID 155802543
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
(2S)-5-amino-2-[(2-amino-2-ethylbutanoyl)amino]-5-oxopentanoic acid
CID 79814047
(4S)-5-(2,2-dimethylpropoxy)-5-oxo-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 71408395
5-amino-2-[(3-amino-2,2-dimethylpropanoyl)amino]-5-oxopentanoic acid
CID 115426530
(2R)-5-amino-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 7077326

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 6993253) is (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)[O-].
What is the InChIKey of (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is DZSRTQQASVFEBN-VKHMYHEASA-M. The full InChI is InChI=1S/C7H9F3N2O4/c8-7(9,10)6(16)12-3(5(14)15)1-2-4(11)13/h3H,1-2H2,(H2,11,13)(H,12,16)(H,14,15)/p-1/t3-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
(2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 241.14 g/mol, XLogP of -1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 6993253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).