4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid

C18H24N2O5 — CID 120542726

IUPAC4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-13(21)20-15(14-5-3-2-4-6-14)11-16(22)19-12-18(17(23)24)7-9-25-10-8-18/h2-6,15H,7-12H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyAQDHHNVJCVHKLA-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.25
Rot. Bonds7

About 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542726) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542726
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(=O)NC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1
InChIInChI=1S/C18H24N2O5/c1-13(21)20-15(14-5-3-2-4-6-14)11-16(22)19-12-18(17(23)24)7-9-25-10-8-18/h2-6,15H,7-12H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyAQDHHNVJCVHKLA-UHFFFAOYSA-N
XLogP1.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3-acetamido-3-thiophen-2-ylpropanoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449898
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
3-acetamido-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylpropanamide
CID 78810432
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
4-[[3-(4-methoxyphenyl)pentanoylamino]methyl]oxane-4-carboxylic acid
CID 120690092
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542368
3-acetamido-N-(3-bromophenyl)-3-phenylpropanamide
CID 22107830
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid (CID 120542726) is 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid is CC(=O)NC(CC(=O)NCC1(C(=O)O)CCOCC1)c1ccccc1.
What is the InChIKey of 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is AQDHHNVJCVHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-13(21)20-15(14-5-3-2-4-6-14)11-16(22)19-12-18(17(23)24)7-9-25-10-8-18/h2-6,15H,7-12H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).