pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C16H29ClN2O5 — CID 91724112

IUPACpentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl
InChIInChI=1S/C16H29ClN2O5/c1-6-7-8-10-23-15(21)13(3)18(4)14(20)12(2)19(5)16(22)24-11-9-17/h12-13H,6-11H2,1-5H3
InChIKeyJIWTZKHYEPHRLV-UHFFFAOYSA-N
MW364.87 g/mol
LogP2.26
Rot. Bonds10

About pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91724112) has the molecular formula C16H29ClN2O5 and a molecular weight of 364.87 g/mol. Its IUPAC name is pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namepentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91724112
Molecular FormulaC16H29ClN2O5
Molecular Weight364.87 g/mol
Exact Mass364.18
IUPAC Namepentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl
InChIInChI=1S/C16H29ClN2O5/c1-6-7-8-10-23-15(21)13(3)18(4)14(20)12(2)19(5)16(22)24-11-9-17/h12-13H,6-11H2,1-5H3
InChIKeyJIWTZKHYEPHRLV-UHFFFAOYSA-N
XLogP2.26
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate 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

butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
propyl 2-[methyl-[2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91718896
hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91717809
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91724112) is pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is CCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl.
What is the InChIKey of pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is JIWTZKHYEPHRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN2O5/c1-6-7-8-10-23-15(21)13(3)18(4)14(20)12(2)19(5)16(22)24-11-9-17/h12-13H,6-11H2,1-5H3.
What are the key properties of pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 364.87 g/mol, XLogP of 2.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91724112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).