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

C18H32N2O5 — CID 91717720

IUPAC4-methylpentyl 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)OCCCC(C)C
InChIInChI=1S/C18H32N2O5/c1-8-11-25-18(23)20(7)14(4)16(21)19(6)15(5)17(22)24-12-9-10-13(2)3/h8,13-15H,1,9-12H2,2-7H3
InChIKeyYYBAKXCFUUCDLJ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.46
Rot. Bonds10

About 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate

4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (PubChem CID 91717720) has the molecular formula C18H32N2O5 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
PubChem CID91717720
Molecular FormulaC18H32N2O5
Molecular Weight356.46 g/mol
Exact Mass356.23
IUPAC Name4-methylpentyl 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)OCCCC(C)C
InChIInChI=1S/C18H32N2O5/c1-8-11-25-18(23)20(7)14(4)16(21)19(6)15(5)17(22)24-12-9-10-13(2)3/h8,13-15H,1,9-12H2,2-7H3
InChIKeyYYBAKXCFUUCDLJ-UHFFFAOYSA-N
XLogP2.46
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.46
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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Related Compounds

4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91717809
tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
CID 91718694
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]acetate
CID 91713125
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
butyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724108
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
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
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

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate (CID 91717720) is 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for 4-methylpentyl 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)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is YYBAKXCFUUCDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O5/c1-8-11-25-18(23)20(7)14(4)16(21)19(6)15(5)17(22)24-12-9-10-13(2)3/h8,13-15H,1,9-12H2,2-7H3.
What are the key properties of 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate?
4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 356.46 g/mol, XLogP of 2.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91717720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).