tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate

C23H29NO4 — CID 132574105

IUPACtert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate
SMILESC=C[C@@H](c1ccccc1OC)[C@@](N)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C23H29NO4/c1-7-19(18-10-8-9-11-20(18)27-6)23(24,21(25)28-22(2,3)4)16-12-14-17(26-5)15-13-16/h7-15,19H,1,24H2,2-6H3/t19-,23+/m0/s1
InChIKeyBDAVJTCWZQGSFC-WMZHIEFXSA-N
MW383.49 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate

tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate (PubChem CID 132574105) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate
PubChem CID132574105
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nametert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate
SMILESC=C[C@@H](c1ccccc1OC)[C@@](N)(C(=O)OC(C)(C)C)c1ccc(OC)cc1
InChIInChI=1S/C23H29NO4/c1-7-19(18-10-8-9-11-20(18)27-6)23(24,21(25)28-22(2,3)4)16-12-14-17(26-5)15-13-16/h7-15,19H,1,24H2,2-6H3/t19-,23+/m0/s1
InChIKeyBDAVJTCWZQGSFC-WMZHIEFXSA-N
XLogP4.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate (CID 132574105) is tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate is C=C[C@@H](c1ccccc1OC)[C@@](N)(C(=O)OC(C)(C)C)c1ccc(OC)cc1.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate?
The InChIKey is BDAVJTCWZQGSFC-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H29NO4/c1-7-19(18-10-8-9-11-20(18)27-6)23(24,21(25)28-22(2,3)4)16-12-14-17(26-5)15-13-16/h7-15,19H,1,24H2,2-6H3/t19-,23+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate?
tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate has a molecular weight of 383.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-amino-3-(2-methoxyphenyl)-2-(4-methoxyphenyl)pent-4-enoate is sourced from PubChem (CID 132574105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).