(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C19H30N2O5 — CID 57283352

IUPAC(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCN(CC)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H30N2O5/c1-6-21(7-2)15-10-8-14(9-11-15)12-25-13-16(17(22)23)20-18(24)26-19(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyWRQLPMQBOHFASD-INIZCTEOSA-N
MW366.46 g/mol
LogP3.03
Rot. Bonds9

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

(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 57283352) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID57283352
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCN(CC)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H30N2O5/c1-6-21(7-2)15-10-8-14(9-11-15)12-25-13-16(17(22)23)20-18(24)26-19(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,24)(H,22,23)/t16-/m0/s1
InChIKeyWRQLPMQBOHFASD-INIZCTEOSA-N
XLogP3.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.03
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 (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 57283352) is (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCN(CC)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WRQLPMQBOHFASD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-6-21(7-2)15-10-8-14(9-11-15)12-25-13-16(17(22)23)20-18(24)26-19(3,4)5/h8-11,16H,6-7,12-13H2,1-5H3,(H,20,24)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-(diethylamino)phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 57283352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).