(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C17H26N2O5 — CID 54096394

IUPAC(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(C)c1ccc(COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-14(15(20)21)11-23-10-12-6-8-13(9-7-12)19(4)5/h6-9,14H,10-11H2,1-5H3,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeyMXKHLSJIQPWCMP-CQSZACIVSA-N
MW338.40 g/mol
LogP2.25
Rot. Bonds7

About (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 54096394) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID54096394
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCN(C)c1ccc(COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-14(15(20)21)11-23-10-12-6-8-13(9-7-12)19(4)5/h6-9,14H,10-11H2,1-5H3,(H,18,22)(H,20,21)/t14-/m1/s1
InChIKeyMXKHLSJIQPWCMP-CQSZACIVSA-N
XLogP2.25
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 54096394) is (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CN(C)c1ccc(COC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is MXKHLSJIQPWCMP-CQSZACIVSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)18-14(15(20)21)11-23-10-12-6-8-13(9-7-12)19(4)5/h6-9,14H,10-11H2,1-5H3,(H,18,22)(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 338.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(dimethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 54096394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).