3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid

C22H27NO6 — CID 146471668

IUPAC3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(COCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-22(2,29-14-18-11-7-4-8-12-18)16-27-15-19(20(24)25)23-21(26)28-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPPMIKSNYMKKGOV-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.38
Rot. Bonds11

About 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 146471668) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID146471668
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(COCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C22H27NO6/c1-22(2,29-14-18-11-7-4-8-12-18)16-27-15-19(20(24)25)23-21(26)28-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyPPMIKSNYMKKGOV-UHFFFAOYSA-N
XLogP3.38
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 150014551
(2S)-2-(phenylmethoxycarbonylamino)-3-trityloxypropanoic acid
CID 56777141
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
(2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 135236648
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
2,2,2-trichloroethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 141223739
tert-butyl (2S)-3-(2-hydroxyethoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 67681906
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 146471668) is 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(COCC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is PPMIKSNYMKKGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2,29-14-18-11-7-4-8-12-18)16-27-15-19(20(24)25)23-21(26)28-13-17-9-5-3-6-10-17/h3-12,19H,13-16H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 401.46 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-2-phenylmethoxypropoxy)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 146471668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).