3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid

C17H24N2O5 — CID 119237711

IUPAC3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccccc1C(CC(=O)NCC(C)C(=O)O)NC(C)=O
InChIInChI=1S/C17H24N2O5/c1-4-24-15-8-6-5-7-13(15)14(19-12(3)20)9-16(21)18-10-11(2)17(22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyLLFJSGNQISDJOC-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.49
Rot. Bonds9

About 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid

3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid (PubChem CID 119237711) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid
PubChem CID119237711
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid
SMILESCCOc1ccccc1C(CC(=O)NCC(C)C(=O)O)NC(C)=O
InChIInChI=1S/C17H24N2O5/c1-4-24-15-8-6-5-7-13(15)14(19-12(3)20)9-16(21)18-10-11(2)17(22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyLLFJSGNQISDJOC-UHFFFAOYSA-N
XLogP1.49
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-3-(2-ethoxyphenyl)-N-[2-(methylamino)propyl]propanamide
CID 120830987
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 119250389
3-acetamido-N-(2-amino-2-methylpropyl)-3-(2-ethoxyphenyl)propanamide
CID 119627423
(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide
CID 100739355
3-[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]-2-methylpropanoic acid
CID 62674240
3-acetamido-N-(1-aminopropan-2-yl)-3-(2-ethoxyphenyl)-N-methylpropanamide
CID 119582642
4-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119204666
3-acetamido-N-[1-(aminomethyl)cyclopentyl]-3-(2-ethoxyphenyl)propanamide
CID 119566114
3-acetamido-3-(2-ethoxyphenyl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446350
N-[(1R)-1-(2-ethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]acetamide
CID 95282390
3-acetamido-3-(2-ethoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119392017
3-acetamido-N-(3-amino-2,2-dimethylpropyl)-3-(2-ethoxyphenyl)-N-methylpropanamide
CID 119654044

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid (CID 119237711) is 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid is CCOc1ccccc1C(CC(=O)NCC(C)C(=O)O)NC(C)=O.
What is the InChIKey of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid?
The InChIKey is LLFJSGNQISDJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-24-15-8-6-5-7-13(15)14(19-12(3)20)9-16(21)18-10-11(2)17(22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid?
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).