2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid

C22H25NO4 — CID 170494879

IUPAC2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,20(24)25)19-13-11-17(12-14-19)8-6-7-15-23-21(26)27-16-18-9-4-3-5-10-18/h3-6,8-14H,7,15-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJZAHXCGKOHMCKQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.38
Rot. Bonds8

About 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid

2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid (PubChem CID 170494879) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
PubChem CID170494879
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c1-22(2,20(24)25)19-13-11-17(12-14-19)8-6-7-15-23-21(26)27-16-18-9-4-3-5-10-18/h3-6,8-14H,7,15-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyJZAHXCGKOHMCKQ-UHFFFAOYSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494526
benzyl N-[4-(5-tert-butyl-2-hydroxyphenyl)but-3-enyl]carbamate
CID 170494610
4-oxo-4-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]butanoic acid
CID 170494968
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494524
benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[4-(2-amino-1,3-thiazol-4-yl)phenyl]but-3-enyl]carbamate
CID 170494830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid (CID 170494879) is 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(C=CCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid?
The InChIKey is JZAHXCGKOHMCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-22(2,20(24)25)19-13-11-17(12-14-19)8-6-7-15-23-21(26)27-16-18-9-4-3-5-10-18/h3-6,8-14H,7,15-16H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid?
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid is sourced from PubChem (CID 170494879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).