2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid

C19H26N2O5 — CID 119215249

IUPAC2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
SMILESCC(=O)NC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5/c1-13-3-5-15(6-4-13)16(20-14(2)22)11-17(23)21-19(12-18(24)25)7-9-26-10-8-19/h3-6,16H,7-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKPLSAPJSQKZZOO-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.70
Rot. Bonds7

About 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid

2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid (PubChem CID 119215249) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
PubChem CID119215249
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
SMILESCC(=O)NC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5/c1-13-3-5-15(6-4-13)16(20-14(2)22)11-17(23)21-19(12-18(24)25)7-9-26-10-8-19/h3-6,16H,7-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKPLSAPJSQKZZOO-UHFFFAOYSA-N
XLogP1.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542726
2-[4-(3-methylhexanoylamino)oxan-4-yl]acetic acid
CID 119215184
3-acetamido-N-(3,5-dimethylphenyl)-3-(4-methylphenyl)propanamide
CID 51195095
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
2-[4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]oxan-4-yl]acetic acid
CID 119214943
3-acetamido-3-(4-methylphenyl)-N-pyridin-4-ylpropanamide
CID 51314411
3-acetamido-N-[3-(methylamino)propyl]-3-(4-methylphenyl)propanamide
CID 119433343
3-acetamido-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 51194875
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid (CID 119215249) is 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid is CC(=O)NC(CC(=O)NC1(CC(=O)O)CCOCC1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid?
The InChIKey is KPLSAPJSQKZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13-3-5-15(6-4-13)16(20-14(2)22)11-17(23)21-19(12-18(24)25)7-9-26-10-8-19/h3-6,16H,7-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid?
2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid has a molecular weight of 362.43 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).