3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid

C18H25NO5 — CID 119254705

IUPAC3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid
SMILESCC(OCC1CCCCO1)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-13(24-12-15-9-5-6-10-23-15)17(20)19-11-16(18(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyVQGSWIRDIYEDPG-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.95
Rot. Bonds8

About 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid

3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid (PubChem CID 119254705) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid
PubChem CID119254705
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid
SMILESCC(OCC1CCCCO1)C(=O)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-13(24-12-15-9-5-6-10-23-15)17(20)19-11-16(18(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyVQGSWIRDIYEDPG-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]propanamide
CID 100842096
(2R)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95150032
(2R)-N-(benzenesulfonyl)-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95272601
3-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 65157429
ethane;[(2S)-oxan-2-yl]methoxy-phenylmethanol
CID 143051501
methyl (2S)-2-[[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]amino]-3-phenylpropanoate
CID 95156285
3-[2-(oxan-2-ylmethoxy)propanoylamino]benzoic acid
CID 119219567
6-[2-(oxan-2-ylmethoxy)propanoylamino]hexanoic acid
CID 119219939
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 98755667
N-(3-amino-2-methylpropyl)-2-(oxolan-2-ylmethoxy)propanamide;hydrochloride
CID 119996178
2-[4-[2-[2-(oxan-2-ylmethoxy)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255675
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-N-(3-phenyl-2-pyridinyl)propanamide
CID 124615556

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid (CID 119254705) is 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid is CC(OCC1CCCCO1)C(=O)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid?
The InChIKey is VQGSWIRDIYEDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13(24-12-15-9-5-6-10-23-15)17(20)19-11-16(18(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid?
3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid has a molecular weight of 335.40 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-2-ylmethoxy)propanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).