3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H26N2O6 — CID 175205249

IUPAC3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-14(16(22)23)10-12-7-6-8-13(9-12)20(4)15(21)11-25-5/h6-9,14H,10-11H2,1-5H3,(H,19,24)(H,22,23)
InChIKeyOQIZBVLORBLQLM-UHFFFAOYSA-N
MW366.41 g/mol
LogP1.82
Rot. Bonds7

About 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175205249) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175205249
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOCC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-14(16(22)23)10-12-7-6-8-13(9-12)20(4)15(21)11-25-5/h6-9,14H,10-11H2,1-5H3,(H,19,24)(H,22,23)
InChIKeyOQIZBVLORBLQLM-UHFFFAOYSA-N
XLogP1.82
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

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Related Compounds

(2R)-3-(3-methoxycarbonylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163355440
3-[3-(aminomethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309163
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
(2S)-3-[3-(3-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815442
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
(2S)-3-(3-ethynylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178201659
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
(2S)-3-[3-(4-hydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815456
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
3-(3-butan-2-yloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846455

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175205249) is 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COCC(=O)N(C)c1cccc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OQIZBVLORBLQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)19-14(16(22)23)10-12-7-6-8-13(9-12)20(4)15(21)11-25-5/h6-9,14H,10-11H2,1-5H3,(H,19,24)(H,22,23).
What are the key properties of 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 366.41 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methoxyacetyl)-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175205249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).