pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate

C17H30N2O5 — CID 91717719

IUPACpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C17H30N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h8,13-14H,2,7,9-12H2,1,3-6H3
InChIKeyMRTCPDBAJKVKOD-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.21
Rot. Bonds10

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

pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (PubChem CID 91717719) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
PubChem CID91717719
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Namepentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC
InChIInChI=1S/C17H30N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h8,13-14H,2,7,9-12H2,1,3-6H3
InChIKeyMRTCPDBAJKVKOD-UHFFFAOYSA-N
XLogP2.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (CID 91717719) is pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCC.
What is the InChIKey of pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is MRTCPDBAJKVKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-7-9-10-12-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-11-8-2/h8,13-14H,2,7,9-12H2,1,3-6H3.
What are the key properties of pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
pentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 342.44 g/mol, XLogP of 2.21, 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(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91717719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).