2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid

C18H25NO5 — CID 71533847

IUPAC2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C18H25NO5/c1-11(2)13-6-5-7-14(12(3)4)18(13)24-17(23)9-8-15(20)19-10-16(21)22/h5-7,11-12H,8-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyTYQCAFYXFBPGCK-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.82
Rot. Bonds8

About 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid

2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid (PubChem CID 71533847) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
PubChem CID71533847
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC(=O)O
InChIInChI=1S/C18H25NO5/c1-11(2)13-6-5-7-14(12(3)4)18(13)24-17(23)9-8-15(20)19-10-16(21)22/h5-7,11-12H,8-10H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyTYQCAFYXFBPGCK-UHFFFAOYSA-N
XLogP2.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-piperidin-1-ium-1-ylethylamino)butanoate
CID 58914428
[2,6-di(propan-2-yl)phenyl] 4-[2-(dibutylamino)ethylamino]-4-oxobutanoate
CID 11464640
4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoic acid;[2,6-di(propan-2-yl)phenyl] 4-oxo-4-(2-pyrrolidin-1-ylethylamino)butanoate;2-pyrrolidin-1-ylethanamine
CID 159364934
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]ethyl-dimethylazanium;[2,6-di(propan-2-yl)phenyl] 4-[2-(dimethylamino)ethylamino]-4-oxobutanoate;hydrochloride
CID 158175245
[2,6-di(propan-2-yl)phenyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68534032
N-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]butanamide
CID 113000635
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184
2-[(2-aminoacetyl)amino]-3-[2,6-di(propan-2-yl)phenoxy]carbonyloxybutanoic acid
CID 143778517
[2,6-di(propan-2-yl)phenyl] 3,3-dimethyl-4-(phenylmethoxycarbonylamino)butanoate
CID 68535895
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid (CID 71533847) is 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid is CC(C)c1cccc(C(C)C)c1OC(=O)CCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is TYQCAFYXFBPGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)13-6-5-7-14(12(3)4)18(13)24-17(23)9-8-15(20)19-10-16(21)22/h5-7,11-12H,8-10H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid?
2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,6-di(propan-2-yl)phenoxy]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 71533847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).