2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid

C18H25NO5 — CID 119196865

IUPAC2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid
SMILESCC(OCC1CCCCO1)C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(24-13-16-9-5-6-10-23-16)18(22)19(12-17(20)21)11-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,20,21)
InChIKeyDLBFBEKEFWRZKZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.07
Rot. Bonds8

About 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid

2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid (PubChem CID 119196865) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid
PubChem CID119196865
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid
SMILESCC(OCC1CCCCO1)C(=O)N(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H25NO5/c1-14(24-13-16-9-5-6-10-23-16)18(22)19(12-17(20)21)11-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,20,21)
InChIKeyDLBFBEKEFWRZKZ-UHFFFAOYSA-N
XLogP2.07
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-ethyl-2-(oxolan-2-ylmethoxy)propanamide
CID 48846486
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 94821314
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(oxolan-2-ylmethoxy)propanamide
CID 48849991
methyl (2S)-2-[[(2R)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]amino]-3-phenylpropanoate
CID 95156285
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 95271481
3-[methyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]propanoic acid
CID 119232781
(2S)-N-benzyl-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97061654
(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
(2S)-N-methyl-2-[[(2R)-oxolan-2-yl]methoxy]-N-(3-phenoxypropyl)propanamide
CID 95164985
N-methyl-2-(oxolan-2-ylmethoxy)-N-(3-phenoxypropyl)propanamide
CID 48856030

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid (CID 119196865) is 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid is CC(OCC1CCCCO1)C(=O)N(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid?
The InChIKey is DLBFBEKEFWRZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-14(24-13-16-9-5-6-10-23-16)18(22)19(12-17(20)21)11-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3,(H,20,21).
What are the key properties of 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid?
2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid has a molecular weight of 335.40 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(oxan-2-ylmethoxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 119196865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).