sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate

C8H12Cl3N2NaO4 — CID 100967419

IUPACsodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
SMILESNCCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13Cl3N2O4.Na/c9-8(10,11)4-17-7(16)13-5(6(14)15)2-1-3-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1
InChIKeyPABJUNHMQLJWLQ-JEDNCBNOSA-M
MW329.54 g/mol
LogP-3.06
Rot. Bonds6

About sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate

sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate (PubChem CID 100967419) has the molecular formula C8H12Cl3N2NaO4 and a molecular weight of 329.54 g/mol. Its IUPAC name is sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namesodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
PubChem CID100967419
Molecular FormulaC8H12Cl3N2NaO4
Molecular Weight329.54 g/mol
Exact Mass327.98
IUPAC Namesodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
SMILESNCCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-].[Na+]
InChIInChI=1S/C8H13Cl3N2O4.Na/c9-8(10,11)4-17-7(16)13-5(6(14)15)2-1-3-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1
InChIKeyPABJUNHMQLJWLQ-JEDNCBNOSA-M
XLogP-3.06
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 5-3.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate?
The IUPAC name of sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate (CID 100967419) is sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate.
What is the SMILES notation for sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate?
The canonical SMILES for sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate is NCCC[C@H](NC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate?
The InChIKey is PABJUNHMQLJWLQ-JEDNCBNOSA-M. The full InChI is InChI=1S/C8H13Cl3N2O4.Na/c9-8(10,11)4-17-7(16)13-5(6(14)15)2-1-3-12;/h5H,1-4,12H2,(H,13,16)(H,14,15);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate?
sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate has a molecular weight of 329.54 g/mol, XLogP of -3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate is sourced from PubChem (CID 100967419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).