tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate

C17H27NO4 — CID 59914280

IUPACtert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
SMILESCOc1ccc([C@@H](CN)CCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H27NO4/c1-17(2,3)22-16(19)9-7-13(11-18)12-6-8-14(20-4)15(10-12)21-5/h6,8,10,13H,7,9,11,18H2,1-5H3/t13-/m1/s1
InChIKeySRKJTUBCDVKQMO-CYBMUJFWSA-N
MW309.41 g/mol
LogP2.87
Rot. Bonds7

About tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate

tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate (PubChem CID 59914280) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
PubChem CID59914280
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate
SMILESCOc1ccc([C@@H](CN)CCC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C17H27NO4/c1-17(2,3)22-16(19)9-7-13(11-18)12-6-8-14(20-4)15(10-12)21-5/h6,8,10,13H,7,9,11,18H2,1-5H3/t13-/m1/s1
InChIKeySRKJTUBCDVKQMO-CYBMUJFWSA-N
XLogP2.87
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
4-amino-3-(3,4-dimethoxyphenyl)butanoic acid;hydrochloride
CID 57432823
tert-butyl (4S)-4-(4-methoxy-3-phenylphenyl)hexanoate;4-methylbenzenesulfonic acid
CID 91042870
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
tert-butyl 5-amino-4-[2-(difluoromethoxy)phenyl]pentanoate
CID 142451403
tert-butyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 59914208
tert-butyl 4,5-diaminopentanoate
CID 54288904
methyl 4-amino-5-(3,4-dimethoxyphenyl)-5-hydroxypentanoate
CID 82348535
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
tert-butyl 3-(2-methoxyphenyl)sulfanylpropanoate
CID 113227654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate (CID 59914280) is tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate is COc1ccc([C@@H](CN)CCC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate?
The InChIKey is SRKJTUBCDVKQMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)22-16(19)9-7-13(11-18)12-6-8-14(20-4)15(10-12)21-5/h6,8,10,13H,7,9,11,18H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate?
tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate has a molecular weight of 309.41 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-(3,4-dimethoxyphenyl)pentanoate is sourced from PubChem (CID 59914280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).