2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid

C8H10Cl3NO6 — CID 10980221

IUPAC2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H10Cl3NO6/c9-8(10,11)3-18-7(17)12-4(6(15)16)1-2-5(13)14/h4H,1-3H2,(H,12,17)(H,13,14)(H,15,16)
InChIKeySWBDDIBYRSGODO-UHFFFAOYSA-N
MW322.53 g/mol
LogP1.40
Rot. Bonds6

About 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid

2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid (PubChem CID 10980221) has the molecular formula C8H10Cl3NO6 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
PubChem CID10980221
Molecular FormulaC8H10Cl3NO6
Molecular Weight322.53 g/mol
Exact Mass320.96
IUPAC Name2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H10Cl3NO6/c9-8(10,11)3-18-7(17)12-4(6(15)16)1-2-5(13)14/h4H,1-3H2,(H,12,17)(H,13,14)(H,15,16)
InChIKeySWBDDIBYRSGODO-UHFFFAOYSA-N
XLogP1.40
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 51.40
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

5-amino-5-oxo-2-(2,2,2-trichloroethoxycarbonylamino)pentanoic acid
CID 175302418
2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-3-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 162679583
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539
(2S)-2-(carbamoylamino)pentanedioic acid;hydrate
CID 141207509
4-hydroxy-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61243888
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
CID 100967419
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-[[2-(2-aminoethoxy)acetyl]amino]pentanedioic acid
CID 79473877

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid?
The IUPAC name of 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid (CID 10980221) is 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid.
What is the SMILES notation for 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid?
The canonical SMILES for 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid is O=C(O)CCC(NC(=O)OCC(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid?
The InChIKey is SWBDDIBYRSGODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl3NO6/c9-8(10,11)3-18-7(17)12-4(6(15)16)1-2-5(13)14/h4H,1-3H2,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid?
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid has a molecular weight of 322.53 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid is sourced from PubChem (CID 10980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).