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

C15H27ClN2O5 — CID 91724108

IUPACbutyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl
InChIInChI=1S/C15H27ClN2O5/c1-6-7-9-22-14(20)12(3)17(4)13(19)11(2)18(5)15(21)23-10-8-16/h11-12H,6-10H2,1-5H3
InChIKeyNZOHQSYOGHBGNP-UHFFFAOYSA-N
MW350.84 g/mol
LogP1.87
Rot. Bonds9

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

butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91724108) has the molecular formula C15H27ClN2O5 and a molecular weight of 350.84 g/mol. Its IUPAC name is butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebutyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91724108
Molecular FormulaC15H27ClN2O5
Molecular Weight350.84 g/mol
Exact Mass350.16
IUPAC Namebutyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl
InChIInChI=1S/C15H27ClN2O5/c1-6-7-9-22-14(20)12(3)17(4)13(19)11(2)18(5)15(21)23-10-8-16/h11-12H,6-10H2,1-5H3
InChIKeyNZOHQSYOGHBGNP-UHFFFAOYSA-N
XLogP1.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 51.87
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'}

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Related Compounds

pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
propyl 2-[methyl-[2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91718896
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216
butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91724919
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
ethyl 2-[methyl-[2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91718895

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91724108) is butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is CCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCCl.
What is the InChIKey of butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is NZOHQSYOGHBGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27ClN2O5/c1-6-7-9-22-14(20)12(3)17(4)13(19)11(2)18(5)15(21)23-10-8-16/h11-12H,6-10H2,1-5H3.
What are the key properties of butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 350.84 g/mol, XLogP of 1.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91724108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).