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

C18H26N2O5 — CID 119250389

IUPAC3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1C(CC(=O)NCC(C)(C)C(=O)O)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-5-25-15-9-7-6-8-13(15)14(20-12(2)21)10-16(22)19-11-18(3,4)17(23)24/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyYZLHJOWOGLDDMZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.88
Rot. Bonds9

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

3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250389) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250389
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCCOc1ccccc1C(CC(=O)NCC(C)(C)C(=O)O)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-5-25-15-9-7-6-8-13(15)14(20-12(2)21)10-16(22)19-11-18(3,4)17(23)24/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyYZLHJOWOGLDDMZ-UHFFFAOYSA-N
XLogP1.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-(2-amino-2-methylpropyl)-3-(2-ethoxyphenyl)propanamide
CID 119627423
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 119237711
3-acetamido-3-(2-ethoxyphenyl)-N-[2-(methylamino)propyl]propanamide
CID 120830987
4-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119204666
N-[(1R)-1-(2-ethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]acetamide
CID 95282390
3-acetamido-N-(3-amino-2,2-dimethylpropyl)-3-(2-ethoxyphenyl)-N-methylpropanamide
CID 119654044
3-acetamido-3-(2-ethoxyphenyl)-N-(2-piperazin-1-ylethyl)propanamide
CID 119446350
(3S)-3-acetamido-N-[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]-3-(2-ethoxyphenyl)propanamide
CID 100739355
3-acetamido-N-(1-aminopropan-2-yl)-3-(2-ethoxyphenyl)-N-methylpropanamide
CID 119582642
3-acetamido-N-[1-(aminomethyl)cyclopentyl]-3-(2-ethoxyphenyl)propanamide
CID 119566114
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1-(2-ethoxyphenyl)-3-oxopropyl]acetamide;hydrochloride
CID 120659450
3-acetamido-3-(2-ethoxyphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119392017

Frequently Asked Questions

What is the IUPAC name of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid (CID 119250389) is 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid is CCOc1ccccc1C(CC(=O)NCC(C)(C)C(=O)O)NC(C)=O.
What is the InChIKey of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is YZLHJOWOGLDDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-5-25-15-9-7-6-8-13(15)14(20-12(2)21)10-16(22)19-11-18(3,4)17(23)24/h6-9,14H,5,10-11H2,1-4H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[3-acetamido-3-(2-ethoxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.88, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).