tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate

C20H31NO4 — CID 164670933

IUPACtert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate
SMILESC=C[C@H](CCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-6-16(18(21)19(22)25-20(2,3)4)8-7-13-24-14-15-9-11-17(23-5)12-10-15/h6,9-12,16,18H,1,7-8,13-14,21H2,2-5H3/t16-,18+/m1/s1
InChIKeyKQYFUVJBGOQJQJ-AEFFLSMTSA-N
MW349.47 g/mol
LogP3.46
Rot. Bonds10

About tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate

tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate (PubChem CID 164670933) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate
PubChem CID164670933
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Nametert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate
SMILESC=C[C@H](CCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C20H31NO4/c1-6-16(18(21)19(22)25-20(2,3)4)8-7-13-24-14-15-9-11-17(23-5)12-10-15/h6,9-12,16,18H,1,7-8,13-14,21H2,2-5H3/t16-,18+/m1/s1
InChIKeyKQYFUVJBGOQJQJ-AEFFLSMTSA-N
XLogP3.46
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-Methyl-L-Tyrosine
CID 2723935
(2S)-2-azaniumyl-3-(4-methoxyphenyl)propanoate
CID 6950203
O-Methyl-D-tyrosine
CID 6950205
E-2-Amino-4-[3-(4-methoxy-phenyl)-allyl]-pentanedioic acid
CID 10589792
Ethyl 3-amino-3-(4-methoxyphenyl)propanoate hydrochloride
CID 6603312
Boc-Ser(COcHex)-OMob
CID 21076741
O-Methyltyrosine
CID 97118
O-tert-Butyl-L-tyrosine
CID 7408092
H-Tyr(Bzl)-OMe.HCl
CID 12616037
4-O-dimethylallyl-L-tyrosine
CID 68360929
O-Ethyl-L-tyrosine
CID 11275812
(R)-2-Amino-3-cyclohexylmethylsulfanyl-propionic acid 4-methoxy-benzyl ester
CID 44382868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate?
The IUPAC name of tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate (CID 164670933) is tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate is C=C[C@H](CCCOCc1ccc(OC)cc1)[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate?
The InChIKey is KQYFUVJBGOQJQJ-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H31NO4/c1-6-16(18(21)19(22)25-20(2,3)4)8-7-13-24-14-15-9-11-17(23-5)12-10-15/h6,9-12,16,18H,1,7-8,13-14,21H2,2-5H3/t16-,18+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate?
tert-butyl (2S,3S)-2-amino-3-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate has a molecular weight of 349.47 g/mol, XLogP of 3.46, 10 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-ethenyl-6-[(4-methoxyphenyl)methoxy]hexanoate is sourced from PubChem (CID 164670933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).