2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid

C21H25NO5 — CID 174531027

IUPAC2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESCC(C)(C)Oc1ccc(CC(N)(C(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-20(2,3)27-17-11-9-15(10-12-17)13-21(22,18(23)24)19(25)26-14-16-7-5-4-6-8-16/h4-12H,13-14,22H2,1-3H3,(H,23,24)
InChIKeyAOLLCGMSYVXTSG-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.93
Rot. Bonds7

About 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid

2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 174531027) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID174531027
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
SMILESCC(C)(C)Oc1ccc(CC(N)(C(=O)O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO5/c1-20(2,3)27-17-11-9-15(10-12-17)13-21(22,18(23)24)19(25)26-14-16-7-5-4-6-8-16/h4-12H,13-14,22H2,1-3H3,(H,23,24)
InChIKeyAOLLCGMSYVXTSG-UHFFFAOYSA-N
XLogP2.93
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
CID 57237348
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
(2S)-2-amino-2-methyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 14019806
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633
3-O-benzyl 1-O-ethyl (2R)-2-amino-2-[[4-(dimethylamino)phenyl]methyl]propanedioate
CID 102375553
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
benzyl (2R)-2-amino-2-methyl-3-naphthalen-2-ylpropanoate
CID 164676045
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 151949321

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid (CID 174531027) is 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid is CC(C)(C)Oc1ccc(CC(N)(C(=O)O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is AOLLCGMSYVXTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-20(2,3)27-17-11-9-15(10-12-17)13-21(22,18(23)24)19(25)26-14-16-7-5-4-6-8-16/h4-12H,13-14,22H2,1-3H3,(H,23,24).
What are the key properties of 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid?
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 371.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 174531027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).