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

C18H28N2O5 — CID 57137239

IUPAC(2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCN(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O5/c1-6-20(5)14-9-7-13(8-10-14)11-24-12-15(16(21)22)19-17(23)25-18(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,19,23)(H,21,22)/t15-/m0/s1
InChIKeyLXRGPRNGXGIAAT-HNNXBMFYSA-N
MW352.43 g/mol
LogP2.64
Rot. Bonds8

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

(2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 57137239) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID57137239
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Name(2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCN(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O5/c1-6-20(5)14-9-7-13(8-10-14)11-24-12-15(16(21)22)19-17(23)25-18(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,19,23)(H,21,22)/t15-/m0/s1
InChIKeyLXRGPRNGXGIAAT-HNNXBMFYSA-N
XLogP2.64
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.64
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-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 57137239) is (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCN(C)c1ccc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is LXRGPRNGXGIAAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-6-20(5)14-9-7-13(8-10-14)11-24-12-15(16(21)22)19-17(23)25-18(2,3)4/h7-10,15H,6,11-12H2,1-5H3,(H,19,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 352.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[ethyl(methyl)amino]phenyl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 57137239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).