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

C18H27NO4 — CID 164670728

IUPACtert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate
SMILESC=C[C@H](COCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-14(16(19)17(20)23-18(2,3)4)12-22-11-13-7-9-15(21-5)10-8-13/h6-10,14,16H,1,11-12,19H2,2-5H3/t14-,16+/m1/s1
InChIKeyUWHYCVCGXRJLSI-ZBFHGGJFSA-N
MW321.42 g/mol
LogP2.68
Rot. Bonds8

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

tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate (PubChem CID 164670728) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate
PubChem CID164670728
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate
SMILESC=C[C@H](COCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-6-14(16(19)17(20)23-18(2,3)4)12-22-11-13-7-9-15(21-5)10-8-13/h6-10,14,16H,1,11-12,19H2,2-5H3/t14-,16+/m1/s1
InChIKeyUWHYCVCGXRJLSI-ZBFHGGJFSA-N
XLogP2.68
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.68
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-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate (CID 164670728) is tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate is C=C[C@H](COCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate?
The InChIKey is UWHYCVCGXRJLSI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-14(16(19)17(20)23-18(2,3)4)12-22-11-13-7-9-15(21-5)10-8-13/h6-10,14,16H,1,11-12,19H2,2-5H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate?
tert-butyl (2S,3S)-2-amino-3-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate has a molecular weight of 321.42 g/mol, XLogP of 2.68, 8 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-[(4-methoxyphenyl)methoxymethyl]pent-4-enoate is sourced from PubChem (CID 164670728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).