2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid

C18H25NO4 — CID 169468334

IUPAC2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-12-6-7-13-8-10-14(11-9-13)18(4,5)15(20)21/h6-11H,12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyUACOONPYTTXRBX-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.59
Rot. Bonds5

About 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid

2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid (PubChem CID 169468334) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
PubChem CID169468334
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-12-6-7-13-8-10-14(11-9-13)18(4,5)15(20)21/h6-11H,12H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyUACOONPYTTXRBX-UHFFFAOYSA-N
XLogP3.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
CID 169468034
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 169468275
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]phenyl]-2-methylpropanoic acid
CID 169470392
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]furan-2-carboxylic acid
CID 169468485
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid (CID 169468334) is 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid?
The InChIKey is UACOONPYTTXRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-12-6-7-13-8-10-14(11-9-13)18(4,5)15(20)21/h6-11H,12H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid?
2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 169468334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).