tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate

C17H25NO2 — CID 160941149

IUPACtert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
SMILESC/C(=C\[C@@H](C)Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-12(11-14-6-8-15(18)9-7-14)10-13(2)16(19)20-17(3,4)5/h6-10,12H,11,18H2,1-5H3/b13-10+/t12-/m1/s1
InChIKeySUNHENIAMLQXAH-GMCKNXKJSA-N
MW275.39 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate

tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate (PubChem CID 160941149) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
PubChem CID160941149
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
SMILESC/C(=C\[C@@H](C)Cc1ccc(N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-12(11-14-6-8-15(18)9-7-14)10-13(2)16(19)20-17(3,4)5/h6-10,12H,11,18H2,1-5H3/b13-10+/t12-/m1/s1
InChIKeySUNHENIAMLQXAH-GMCKNXKJSA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-2-amino-3-(4-aminophenyl)propanoyl]-N-hydroxycarbamate
CID 87751032
tert-butyl N-[1-(4-aminophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 90941469
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
2,4-dimethyl-5-phenylpent-2-enoic acid
CID 76793021
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
CID 67217930
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
tert-butyl 2-(4-aminophenyl)-2-oxoacetate
CID 167721282
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate?
The IUPAC name of tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate (CID 160941149) is tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate.
What is the SMILES notation for tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate?
The canonical SMILES for tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate is C/C(=C\[C@@H](C)Cc1ccc(N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate?
The InChIKey is SUNHENIAMLQXAH-GMCKNXKJSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(11-14-6-8-15(18)9-7-14)10-13(2)16(19)20-17(3,4)5/h6-10,12H,11,18H2,1-5H3/b13-10+/t12-/m1/s1.
What are the key properties of tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate?
tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate is sourced from PubChem (CID 160941149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).