methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H28N2O5 — CID 166462068

IUPACmethyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)c(C(C)(C)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-17(2,3)25-16(22)20-14(15(21)24-6)10-11-7-8-13(19)12(9-11)18(4,5)23/h7-9,14,23H,10,19H2,1-6H3,(H,20,22)
InChIKeyJLXVAXRHJFWUCG-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.11
Rot. Bonds5

About methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166462068) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166462068
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(N)c(C(C)(C)O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-17(2,3)25-16(22)20-14(15(21)24-6)10-11-7-8-13(19)12(9-11)18(4,5)23/h7-9,14,23H,10,19H2,1-6H3,(H,20,22)
InChIKeyJLXVAXRHJFWUCG-UHFFFAOYSA-N
XLogP2.11
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-(3-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 129196913
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166462068) is methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(N)c(C(C)(C)O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JLXVAXRHJFWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-17(2,3)25-16(22)20-14(15(21)24-6)10-11-7-8-13(19)12(9-11)18(4,5)23/h7-9,14,23H,10,19H2,1-6H3,(H,20,22).
What are the key properties of methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 352.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166462068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).