2-chloropropanoyl 5-amino-4-oxopentanoate

C8H12ClNO4 — CID 175073903

IUPAC2-chloropropanoyl 5-amino-4-oxopentanoate
SMILESCC(Cl)C(=O)OC(=O)CCC(=O)CN
InChIInChI=1S/C8H12ClNO4/c1-5(9)8(13)14-7(12)3-2-6(11)4-10/h5H,2-4,10H2,1H3
InChIKeyJCQSPMGJLPEYSM-UHFFFAOYSA-N
MW221.64 g/mol
LogP-0.01
Rot. Bonds5

About 2-chloropropanoyl 5-amino-4-oxopentanoate

2-chloropropanoyl 5-amino-4-oxopentanoate (PubChem CID 175073903) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 2-chloropropanoyl 5-amino-4-oxopentanoate.

Molecular Properties

Compound Name2-chloropropanoyl 5-amino-4-oxopentanoate
PubChem CID175073903
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name2-chloropropanoyl 5-amino-4-oxopentanoate
SMILESCC(Cl)C(=O)OC(=O)CCC(=O)CN
InChIInChI=1S/C8H12ClNO4/c1-5(9)8(13)14-7(12)3-2-6(11)4-10/h5H,2-4,10H2,1H3
InChIKeyJCQSPMGJLPEYSM-UHFFFAOYSA-N
XLogP-0.01
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-chloropropanoyl 5-amino-4-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
methyl 5-amino-4-oxopentanoate chloride
CID 53313200
bis(2-aminopropanoyl) butanedioate
CID 90109701
difluoromethyl 5-amino-4-oxopentanoate
CID 141396702
1-(2,2-dimethylpropanoyloxy)ethyl 5-amino-4-oxopentanoate
CID 25155293
trideuteriomethyl 5-amino-4-oxopentanoate;hydrochloride
CID 171382550
1-(5-amino-4-oxopentanoyl)oxyethyl 2-propylpentanoate
CID 25155295
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965
(2-aminoacetyl) 2-hydroxypropanoate
CID 87499262
(5-amino-4-oxopentanoyl)oxymethyl 2-propylpentanoate;hydrochloride
CID 25155288
1-(4-fluorophenyl)ethyl 5-amino-4-oxopentanoate
CID 174434661
2-hydroxypropanoyl 4-(2-hydroxypropanoylperoxy)-4-oxobutanoate
CID 154267844

Frequently Asked Questions

What is the IUPAC name of 2-chloropropanoyl 5-amino-4-oxopentanoate?
The IUPAC name of 2-chloropropanoyl 5-amino-4-oxopentanoate (CID 175073903) is 2-chloropropanoyl 5-amino-4-oxopentanoate.
What is the SMILES notation for 2-chloropropanoyl 5-amino-4-oxopentanoate?
The canonical SMILES for 2-chloropropanoyl 5-amino-4-oxopentanoate is CC(Cl)C(=O)OC(=O)CCC(=O)CN.
What is the InChIKey of 2-chloropropanoyl 5-amino-4-oxopentanoate?
The InChIKey is JCQSPMGJLPEYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-5(9)8(13)14-7(12)3-2-6(11)4-10/h5H,2-4,10H2,1H3.
What are the key properties of 2-chloropropanoyl 5-amino-4-oxopentanoate?
2-chloropropanoyl 5-amino-4-oxopentanoate has a molecular weight of 221.64 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropanoyl 5-amino-4-oxopentanoate is sourced from PubChem (CID 175073903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).