pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate

C17H32N2O5 — CID 91718545

IUPACpentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC
InChIInChI=1S/C17H32N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h13-14H,7-12H2,1-6H3
InChIKeyCHHXXOPKYRXPRY-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.43
Rot. Bonds10

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

pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate (PubChem CID 91718545) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
PubChem CID91718545
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Namepentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC
InChIInChI=1S/C17H32N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h13-14H,7-12H2,1-6H3
InChIKeyCHHXXOPKYRXPRY-UHFFFAOYSA-N
XLogP2.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
propyl 2-[methyl-[2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91718896
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
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
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108
hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91717809
hexyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727204

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate (CID 91718545) is pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate is CCCCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC.
What is the InChIKey of pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is CHHXXOPKYRXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h13-14H,7-12H2,1-6H3.
What are the key properties of pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate?
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 344.45 g/mol, XLogP of 2.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91718545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).