2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

C23H35NO4 — CID 18962917

IUPAC2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H35NO4/c1-8-9-12-24(15-20(26)27)19(25)11-10-16-13-17(22(2,3)4)21(28)18(14-16)23(5,6)7/h10-11,13-14,28H,8-9,12,15H2,1-7H3,(H,26,27)/b11-10+
InChIKeyHYQGYFDVMOYTNB-ZHACJKMWSA-N
MW389.54 g/mol
LogP4.71
Rot. Bonds7

About 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 18962917) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID18962917
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H35NO4/c1-8-9-12-24(15-20(26)27)19(25)11-10-16-13-17(22(2,3)4)21(28)18(14-16)23(5,6)7/h10-11,13-14,28H,8-9,12,15H2,1-7H3,(H,26,27)/b11-10+
InChIKeyHYQGYFDVMOYTNB-ZHACJKMWSA-N
XLogP4.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 24843615
4-[butyl-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 54216975
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
(E)-N,N-dibutyl-3-(4-tert-butylphenyl)prop-2-enamide
CID 6163313
2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012488
4-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 24834283
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
(2E,4E)-N,N-dibutyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide
CID 88923594
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (CID 18962917) is 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is CCCCN(CC(=O)O)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is HYQGYFDVMOYTNB-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H35NO4/c1-8-9-12-24(15-20(26)27)19(25)11-10-16-13-17(22(2,3)4)21(28)18(14-16)23(5,6)7/h10-11,13-14,28H,8-9,12,15H2,1-7H3,(H,26,27)/b11-10+.
What are the key properties of 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 389.54 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 18962917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).