bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid

C14H21Cl5N2O10 — CID 161301964

IUPACbis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid
SMILESNCC(=O)CCC(=O)O.NCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(Cl)Cl
InChIInChI=1S/2C5H9NO3.C2HCl3O2.C2H2Cl2O2/c2*6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7;3-1(4)2(5)6/h2*1-3,6H2,(H,8,9);(H,6,7);1H,(H,5,6)
InChIKeyVHSWXFANHGOECF-UHFFFAOYSA-N
MW554.59 g/mol
LogP1.07
Rot. Bonds9

About bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid

bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid (PubChem CID 161301964) has the molecular formula C14H21Cl5N2O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Namebis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid
PubChem CID161301964
Molecular FormulaC14H21Cl5N2O10
Molecular Weight554.59 g/mol
Exact Mass551.96
IUPAC Namebis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid
SMILESNCC(=O)CCC(=O)O.NCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(Cl)Cl
InChIInChI=1S/2C5H9NO3.C2HCl3O2.C2H2Cl2O2/c2*6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7;3-1(4)2(5)6/h2*1-3,6H2,(H,8,9);(H,6,7);1H,(H,5,6)
InChIKeyVHSWXFANHGOECF-UHFFFAOYSA-N
XLogP1.07
TPSA235.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid
CID 130277300
5-(15N)azanyl-4-oxopentanoic acid
CID 11018904
8-amino-4,7-dioxooctanoic acid
CID 161356163
5-amino-4-oxopentanoic acid;2-hydroxyacetic acid
CID 50943305
5-amino-4-oxopentanoic acid;pentanoic acid
CID 50943307
5-amino-4-oxopentanoic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;phosphoric acid
CID 162266196
5-amino-4-oxopentanoic acid;2-naphthalen-1-ylacetic acid
CID 175124384
bis(butanedioic acid);hydroxylamine
CID 174855273
bis(2,2-dichloroacetic acid);dihydrochloride
CID 173211247
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
CID 134540684
2-chloropropanoyl 5-amino-4-oxopentanoate
CID 175073903
5-(5-amino-4-oxopentanoyl)oxypentanoic acid
CID 73050911

Frequently Asked Questions

What is the IUPAC name of bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid?
The IUPAC name of bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid (CID 161301964) is bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid.
What is the SMILES notation for bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid?
The canonical SMILES for bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid is NCC(=O)CCC(=O)O.NCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(Cl)Cl.
What is the InChIKey of bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid?
The InChIKey is VHSWXFANHGOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H9NO3.C2HCl3O2.C2H2Cl2O2/c2*6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7;3-1(4)2(5)6/h2*1-3,6H2,(H,8,9);(H,6,7);1H,(H,5,6).
What are the key properties of bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid?
bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid has a molecular weight of 554.59 g/mol, XLogP of 1.07, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid is sourced from PubChem (CID 161301964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).