2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate

C19H28N2O3 — CID 89214973

IUPAC2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(NC(=O)CCCCN)cc1
InChIInChI=1S/C19H28N2O3/c1-3-15(2)14-24-19(23)12-9-16-7-10-17(11-8-16)21-18(22)6-4-5-13-20/h7-12,15H,3-6,13-14,20H2,1-2H3,(H,21,22)/b12-9+
InChIKeyDGHXZJWNJRDATL-FMIVXFBMSA-N
MW332.44 g/mol
LogP3.36
Rot. Bonds10

About 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate

2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate (PubChem CID 89214973) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
PubChem CID89214973
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(NC(=O)CCCCN)cc1
InChIInChI=1S/C19H28N2O3/c1-3-15(2)14-24-19(23)12-9-16-7-10-17(11-8-16)21-18(22)6-4-5-13-20/h7-12,15H,3-6,13-14,20H2,1-2H3,(H,21,22)/b12-9+
InChIKeyDGHXZJWNJRDATL-FMIVXFBMSA-N
XLogP3.36
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
CID 18690273
2-methylbutyl (E)-3-[4-[(4-aminocyclohexyl)methylamino]phenyl]prop-2-enoate
CID 59230395
7-amino-N-(4-butan-2-yloxyphenyl)heptanamide
CID 119739480
ethyl N-[4-(6-aminohexanoylamino)phenyl]carbamate
CID 43706422
imino-[4-[(E)-3-(2-methylbutoxy)-3-oxoprop-1-enyl]phenyl]-oxidoazanium
CID 173368703
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
6-trichlorosilylhexyl (E)-3-[4-(pentanoylamino)phenyl]prop-2-enoate
CID 140988216
[(2R)-2-methylbutyl] (E)-3-[4-(5-butylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 67802373
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
[2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18266680
[(2R)-2-methylbutyl] 3-[4-(5-pentylpyrimidin-2-yl)phenyl]prop-2-enoate
CID 54224519

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate?
The IUPAC name of 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate (CID 89214973) is 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate?
The canonical SMILES for 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate is CCC(C)COC(=O)/C=C/c1ccc(NC(=O)CCCCN)cc1.
What is the InChIKey of 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate?
The InChIKey is DGHXZJWNJRDATL-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-15(2)14-24-19(23)12-9-16-7-10-17(11-8-16)21-18(22)6-4-5-13-20/h7-12,15H,3-6,13-14,20H2,1-2H3,(H,21,22)/b12-9+.
What are the key properties of 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate?
2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (E)-3-[4-(5-aminopentanoylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 89214973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).