2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid

C18H25NO5 — CID 120700725

IUPAC2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
SMILESCC(CNC(=O)CCOC1CCOCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-18(17(21)22,14-5-3-2-4-6-14)13-19-16(20)9-12-24-15-7-10-23-11-8-15/h2-6,15H,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyHBSQSDYJAMDPJI-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.73
Rot. Bonds8

About 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid

2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid (PubChem CID 120700725) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
PubChem CID120700725
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
SMILESCC(CNC(=O)CCOC1CCOCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-18(17(21)22,14-5-3-2-4-6-14)13-19-16(20)9-12-24-15-7-10-23-11-8-15/h2-6,15H,7-13H2,1H3,(H,19,20)(H,21,22)
InChIKeyHBSQSDYJAMDPJI-UHFFFAOYSA-N
XLogP1.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-[(2-cyclohexylacetyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700962
(2S)-2-[3-(oxan-4-yloxy)propanoylamino]-2-phenylacetic acid
CID 119372344
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120700815
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
CID 120535508
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687
3-(cyclobutanecarbonylamino)-2-methyl-2-phenylpropanoic acid
CID 120700700
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
3-[(2-cyclopentyl-2-methylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid (CID 120700725) is 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid is CC(CNC(=O)CCOC1CCOCC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid?
The InChIKey is HBSQSDYJAMDPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(17(21)22,14-5-3-2-4-6-14)13-19-16(20)9-12-24-15-7-10-23-11-8-15/h2-6,15H,7-13H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid?
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 120700725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).