4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid

C15H21NO4 — CID 42219989

IUPAC4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(C)cc1[C@@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C15H21NO4/c1-4-20-13-6-5-10(2)9-12(13)11(3)16-14(17)7-8-15(18)19/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyDCEPFRJNIIIEJM-LLVKDONJSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds7

About 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid

4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 42219989) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID42219989
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(C)cc1[C@@H](C)NC(=O)CCC(=O)O
InChIInChI=1S/C15H21NO4/c1-4-20-13-6-5-10(2)9-12(13)11(3)16-14(17)7-8-15(18)19/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyDCEPFRJNIIIEJM-LLVKDONJSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
3-(2-chlorophenoxy)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]propanamide
CID 108789416
3-(2-ethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264272
3-(3,4-diethoxyphenyl)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 38005769
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60854887
3-(2-ethoxy-5-methylphenyl)pentanoic acid
CID 83958110
N-[1-(2-ethoxy-5-methylphenyl)ethyl]-N'-(1-hydroxy-2-methylpropan-2-yl)oxamide
CID 108510678
3-(methanesulfonamido)-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51078699
N'-[1-(2-ethoxy-5-methylphenyl)ethyl]-N-pyrimidin-2-yloxamide
CID 108510519
5-amino-5-(2-ethoxy-5-methylphenyl)-3-methylpentanoic acid
CID 62941477
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
CID 82349047
N-[3-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630855

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid (CID 42219989) is 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid is CCOc1ccc(C)cc1[C@@H](C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DCEPFRJNIIIEJM-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-13-6-5-10(2)9-12(13)11(3)16-14(17)7-8-15(18)19/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-ethoxy-5-methylphenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 42219989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).