5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid

C7H10Cl3NO5 — CID 130277300

IUPAC5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid
SMILESNCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H9NO3.C2HCl3O2/c6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7/h1-3,6H2,(H,8,9);(H,6,7)
InChIKeyJBNXJXYWOGCQKJ-UHFFFAOYSA-N
MW294.52 g/mol
LogP0.82
Rot. Bonds4

About 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid

5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid (PubChem CID 130277300) has the molecular formula C7H10Cl3NO5 and a molecular weight of 294.52 g/mol. Its IUPAC name is 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid
PubChem CID130277300
Molecular FormulaC7H10Cl3NO5
Molecular Weight294.52 g/mol
Exact Mass292.96
IUPAC Name5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid
SMILESNCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C5H9NO3.C2HCl3O2/c6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7/h1-3,6H2,(H,8,9);(H,6,7)
InChIKeyJBNXJXYWOGCQKJ-UHFFFAOYSA-N
XLogP0.82
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 50.82
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

bis(5-amino-4-oxopentanoic acid);2,2-dichloroacetic acid;2,2,2-trichloroacetic acid
CID 161301964
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
bis(butanedioic acid);hydroxylamine
CID 174855273
5-(5-amino-4-oxopentanoyl)oxypentanoic acid
CID 73050911
bis(butanedioic acid);ethane-1,2-diamine;zinc
CID 173009719
CID 173009716
CID 173009716
azane;bis(butanedioic acid);ethane-1,2-diamine
CID 173216605
2-aminoacetic acid;molecular hydrogen
CID 173030336
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid?
The IUPAC name of 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid (CID 130277300) is 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid.
What is the SMILES notation for 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid?
The canonical SMILES for 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid is NCC(=O)CCC(=O)O.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid?
The InChIKey is JBNXJXYWOGCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3.C2HCl3O2/c6-3-4(7)1-2-5(8)9;3-2(4,5)1(6)7/h1-3,6H2,(H,8,9);(H,6,7).
What are the key properties of 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid?
5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid has a molecular weight of 294.52 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-oxopentanoic acid;2,2,2-trichloroacetic acid is sourced from PubChem (CID 130277300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).