5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

C16H23NO4 — CID 61058990

IUPAC5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(C(C)NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11(12-6-5-7-13(8-12)21-4)17-14(18)9-16(2,3)10-15(19)20/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySSOAWLSOFAZCGH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.76
Rot. Bonds7

About 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 61058990) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID61058990
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cccc(C(C)NC(=O)CC(C)(C)CC(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11(12-6-5-7-13(8-12)21-4)17-14(18)9-16(2,3)10-15(19)20/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeySSOAWLSOFAZCGH-UHFFFAOYSA-N
XLogP2.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
6-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 81353778
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
3,3-dimethyl-5-oxo-5-[1-(3-pyrazol-1-ylphenyl)ethylamino]pentanoic acid
CID 119139749
N-[(1S)-1-(3-methoxyphenyl)ethyl]-2-(propylamino)acetamide
CID 81373150
2-(3-methoxyanilino)-N-(1-phenylethyl)acetamide
CID 54814569
2-(cyclopropylamino)-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 81373008
2-(2-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 6470392
2-(2-aminophenyl)-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 61102582

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 61058990) is 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is COc1cccc(C(C)NC(=O)CC(C)(C)CC(=O)O)c1.
What is the InChIKey of 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is SSOAWLSOFAZCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(12-6-5-7-13(8-12)21-4)17-14(18)9-16(2,3)10-15(19)20/h5-8,11H,9-10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 61058990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).