tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate

C16H23NO4 — CID 160747680

IUPACtert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)9-8-14(19)13(17)10-11-4-6-12(18)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3/t13-/m0/s1
InChIKeyJOHXWIDVKNJRSS-ZDUSSCGKSA-N
MW293.36 g/mol
LogP1.95
Rot. Bonds6

About tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate

tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate (PubChem CID 160747680) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
PubChem CID160747680
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate
SMILESCC(C)(C)OC(=O)CCC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)9-8-14(19)13(17)10-11-4-6-12(18)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3/t13-/m0/s1
InChIKeyJOHXWIDVKNJRSS-ZDUSSCGKSA-N
XLogP1.95
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminopropan-2-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 139681701
2-amino-1-(4-hydroxyphenyl)-4,4-dimethylpentan-3-one
CID 70878581
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 115942247
tert-butyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10892684
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411
3-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2,2-dimethylpropanoic acid
CID 104905430
tert-butyl 5-amino-5-bromo-4-oxopentanoate
CID 57006821
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;tert-butyl bicyclo[4.1.0]hepta-1,3,5-triene-7-carboxylate
CID 67747587
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
acetyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 22287971
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate?
The IUPAC name of tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate (CID 160747680) is tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate is CC(C)(C)OC(=O)CCC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate?
The InChIKey is JOHXWIDVKNJRSS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)9-8-14(19)13(17)10-11-4-6-12(18)7-5-11/h4-7,13,18H,8-10,17H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate?
tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate has a molecular weight of 293.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-amino-6-(4-hydroxyphenyl)-4-oxohexanoate is sourced from PubChem (CID 160747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).