2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid

C22H31NO5 — CID 58340233

IUPAC2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
SMILESC=C(C)C(=O)OCCCC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C22H31NO5/c1-5-17(4)19-10-8-18(9-11-19)13-23(15-21(25)26)14-20(24)7-6-12-28-22(27)16(2)3/h8-11,17H,2,5-7,12-15H2,1,3-4H3,(H,25,26)
InChIKeyXHZMTWXTZRTROH-UHFFFAOYSA-N
MW389.49 g/mol
LogP3.56
Rot. Bonds13

About 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid

2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid (PubChem CID 58340233) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
PubChem CID58340233
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid
SMILESC=C(C)C(=O)OCCCC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C22H31NO5/c1-5-17(4)19-10-8-18(9-11-19)13-23(15-21(25)26)14-20(24)7-6-12-28-22(27)16(2)3/h8-11,17H,2,5-7,12-15H2,1,3-4H3,(H,25,26)
InChIKeyXHZMTWXTZRTROH-UHFFFAOYSA-N
XLogP3.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-butan-2-ylphenyl)methyl-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoethyl]amino]acetic acid;2-methyl-N-propan-2-ylbutanamide
CID 91456609
4-butan-2-ylphenol;(4-butan-2-ylphenyl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 160641864
disodium;2-[(4-butan-2-ylphenyl)methyl-(carboxylatomethyl)amino]acetate;bis(2-[(4-butan-2-ylphenyl)methyl-(carboxymethyl)amino]acetic acid);2,2-dimethylbutanamide;[4-(2,2-dimethylbutanoylamino)phenyl] 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 157266353
(2-hydroxy-4-prop-1-en-2-ylperoxybutyl) 2-[(4-butan-2-ylphenyl)methyl-[2-(2-hydroxy-4-prop-1-en-2-ylperoxybutoxy)-2-oxoethyl]amino]acetate
CID 58695554
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
2-[(4-butan-2-ylphenyl)methyl-methylamino]acetamide
CID 115259965
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
2-[(4-butan-2-yl-2-methylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 23528158
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid (CID 58340233) is 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid is C=C(C)C(=O)OCCCC(=O)CN(CC(=O)O)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid?
The InChIKey is XHZMTWXTZRTROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-17(4)19-10-8-18(9-11-19)13-23(15-21(25)26)14-20(24)7-6-12-28-22(27)16(2)3/h8-11,17H,2,5-7,12-15H2,1,3-4H3,(H,25,26).
What are the key properties of 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid?
2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid has a molecular weight of 389.49 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methyl-[5-(2-methylprop-2-enoyloxy)-2-oxopentyl]amino]acetic acid is sourced from PubChem (CID 58340233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).