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

C15H26N2O5 — CID 91713143

IUPACbutyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C15H26N2O5/c1-7-9-10-22-14(19)12(4)16(5)13(18)11(3)17(6)15(20)21-8-2/h8,11-12H,2,7,9-10H2,1,3-6H3
InChIKeyHJRPAZBGYHLADA-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.78
Rot. Bonds8

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

butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91713143) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebutyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91713143
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Namebutyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC
InChIInChI=1S/C15H26N2O5/c1-7-9-10-22-14(19)12(4)16(5)13(18)11(3)17(6)15(20)21-8-2/h8,11-12H,2,7,9-10H2,1,3-6H3
InChIKeyHJRPAZBGYHLADA-UHFFFAOYSA-N
XLogP1.78
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

DL-Alanine, N-methyl-N-(vinyloxycarbonyl)-, butyl ester
CID 91703065
DL-Valyl-DL-Valine, N,N'-dimethyl-N'-vinyloxycarbonyl-, pentyl ester
CID 91722492
Sarcosylsarcosine, N-methoxycarbonyl-, butyl ester
CID 6421869
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, pentyl ester
CID 91709719
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, hexyl ester
CID 91709721
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, butyl ester
CID 91709722
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, methyl ester
CID 91709742
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, dodecyl ester
CID 91713144
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, pentyl ester
CID 91713145
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, tetradecyl ester
CID 91713213
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, octyl ester
CID 91713250
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(vinyloxycarbonyl)-, nonyl ester
CID 91713252

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91713143) is butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=COC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCC.
What is the InChIKey of butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is HJRPAZBGYHLADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-7-9-10-22-14(19)12(4)16(5)13(18)11(3)17(6)15(20)21-8-2/h8,11-12H,2,7,9-10H2,1,3-6H3.
What are the key properties of butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 314.38 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[ethenoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91713143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).