5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid

C8H11Cl3N2O5 — CID 175302418

IUPAC5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H11Cl3N2O5/c9-8(10,11)3-18-7(17)13-4(6(15)16)1-2-5(12)14/h4H,1-3H2,(H2,12,14)(H,13,17)(H,15,16)
InChIKeyQHETWWSJSILTNX-UHFFFAOYSA-N
MW321.54 g/mol
LogP0.80
Rot. Bonds6

About 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid

5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid (PubChem CID 175302418) has the molecular formula C8H11Cl3N2O5 and a molecular weight of 321.54 g/mol. Its IUPAC name is 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
PubChem CID175302418
Molecular FormulaC8H11Cl3N2O5
Molecular Weight321.54 g/mol
Exact Mass319.97
IUPAC Name5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
SMILESNC(=O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H11Cl3N2O5/c9-8(10,11)3-18-7(17)13-4(6(15)16)1-2-5(12)14/h4H,1-3H2,(H2,12,14)(H,13,17)(H,15,16)
InChIKeyQHETWWSJSILTNX-UHFFFAOYSA-N
XLogP0.80
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.54
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
(2R)-5-amino-2-(carboxyamino)-5-oxopentanoic acid
CID 150215384
(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 162679583
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
(2S)-5-amino-2-[(2-amino-2-methylpropanoyl)amino]-5-oxopentanoic acid
CID 61267028
5-amino-2-[(1-carboxy-4-hydroxybutyl)carbamoylamino]-5-oxopentanoic acid
CID 123228019
5-amino-5-oxo-2-(prop-1-en-2-ylamino)pentanoic acid
CID 142578734
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2R)-5-amino-2-(2-methoxypropanoylamino)-5-oxopentanoic acid
CID 107830111
(2S)-5-amino-2-[(2-amino-2-ethylbutanoyl)amino]-5-oxopentanoic acid
CID 79814047

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid (CID 175302418) is 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid is NC(=O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
The InChIKey is QHETWWSJSILTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N2O5/c9-8(10,11)3-18-7(17)13-4(6(15)16)1-2-5(12)14/h4H,1-3H2,(H2,12,14)(H,13,17)(H,15,16).
What are the key properties of 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid?
5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid has a molecular weight of 321.54 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 175302418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).