5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H23NO4 — CID 106703116

IUPAC5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(CCNC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-16(2,11-15(19)20)10-14(18)17-8-7-12-5-4-6-13(9-12)21-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDNTBHNCITULUGY-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds8

About 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 106703116) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID106703116
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(CCNC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-16(2,11-15(19)20)10-14(18)17-8-7-12-5-4-6-13(9-12)21-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDNTBHNCITULUGY-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
2-(3-methoxyanilino)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 109001073
2-(4-tert-butylphenoxy)-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 112977668
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
methyl N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 47308059
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
3-[2-(3-methoxyphenyl)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 107843109

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 106703116) is 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is COc1cccc(CCNC(=O)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DNTBHNCITULUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,11-15(19)20)10-14(18)17-8-7-12-5-4-6-13(9-12)21-3/h4-6,9H,7-8,10-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 106703116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).