2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid

C18H25NO4 — CID 59211815

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
SMILESC=CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-6-8-13-9-7-10-14(11-13)12-18(5,15(20)21)19-16(22)23-17(2,3)4/h6-7,9-11H,1,8,12H2,2-5H3,(H,19,22)(H,20,21)
InChIKeyOIWJVXGYZDAKLM-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.33
Rot. Bonds6

About 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid (PubChem CID 59211815) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
PubChem CID59211815
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
SMILESC=CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C18H25NO4/c1-6-8-13-9-7-10-14(11-13)12-18(5,15(20)21)19-16(22)23-17(2,3)4/h6-7,9-11H,1,8,12H2,2-5H3,(H,19,22)(H,20,21)
InChIKeyOIWJVXGYZDAKLM-UHFFFAOYSA-N
XLogP3.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dibromophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 171703053
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]propanoic acid
CID 59211891
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
N-cyclohexylcyclohexanamine;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;hydrochloride
CID 68946003
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-quinolin-3-ylphenyl)propanoic acid
CID 66962000
methyl 3-[3-(4-hydroxy-3-methylbutyl)phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59211882
tert-butyl N-[2-methyl-1-(3-methylphenyl)-3-oxopropan-2-yl]carbamate
CID 84730313
(2S)-2-amino-3-cyclohexyl-2-methylpropanoic acid;(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 162214178
3-[3-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]phenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59211879
(2S)-2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)propanoic acid
CID 24824027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid (CID 59211815) is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid is C=CCc1cccc(CC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid?
The InChIKey is OIWJVXGYZDAKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-6-8-13-9-7-10-14(11-13)12-18(5,15(20)21)19-16(22)23-17(2,3)4/h6-7,9-11H,1,8,12H2,2-5H3,(H,19,22)(H,20,21).
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid?
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid is sourced from PubChem (CID 59211815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).