but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

C17H28N2O5 — CID 91722432

IUPACbut-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC=C
InChIInChI=1S/C17H28N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3
InChIKeyAYVPQDQUTYNVPN-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.99
Rot. Bonds10

About but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate

but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (PubChem CID 91722432) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
PubChem CID91722432
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Namebut-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
SMILESC=CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC=C
InChIInChI=1S/C17H28N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3
InChIKeyAYVPQDQUTYNVPN-UHFFFAOYSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.99
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

DL-Alanine, N-methyl-N-(byt-3-en-1-yloxycarbonyl)-, byt-3-en-1-yl ester
CID 91722427
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, pentyl ester
CID 91722428
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, hexyl ester
CID 91722429
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, octyl ester
CID 91722430
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, tetradecyl ester
CID 91722431
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, heptyl ester
CID 91722437
DL-Valyl-DL-valine, N-methyl-N-(but-3-en-1-yloxycarbonyl)-, but-3-en-1-yl ester
CID 91728384
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
Alanylalanylalanine, N,N',N''-trimethyl-N''-ethoxycarbonyl-, ethyl ester
CID 91714358
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, isobutyl ester
CID 91717712
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, allyl ester
CID 91717713
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, butyl ester
CID 91717718

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The IUPAC name of but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate (CID 91722432) is but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate.
What is the SMILES notation for but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The canonical SMILES for but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is C=CCCOC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)OCCC=C.
What is the InChIKey of but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
The InChIKey is AYVPQDQUTYNVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-7-9-11-23-16(21)14(4)18(5)15(20)13(3)19(6)17(22)24-12-10-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3.
What are the key properties of but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate?
but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate has a molecular weight of 340.42 g/mol, XLogP of 1.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[2-[but-3-enoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate is sourced from PubChem (CID 91722432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).