tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate

C23H39NO5 — CID 68775665

IUPACtert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
SMILESCOCCCOc1cc(CC(CC(N)C(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C23H39NO5/c1-16(2)18(15-19(24)22(25)29-23(3,4)5)13-17-9-10-20(27-7)21(14-17)28-12-8-11-26-6/h9-10,14,16,18-19H,8,11-13,15,24H2,1-7H3
InChIKeyTYUSBMQAALQWGW-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.98
Rot. Bonds12

About tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate

tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate (PubChem CID 68775665) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
PubChem CID68775665
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Nametert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
SMILESCOCCCOc1cc(CC(CC(N)C(=O)OC(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C23H39NO5/c1-16(2)18(15-19(24)22(25)29-23(3,4)5)13-17-9-10-20(27-7)21(14-17)28-12-8-11-26-6/h9-10,14,16,18-19H,8,11-13,15,24H2,1-7H3
InChIKeyTYUSBMQAALQWGW-UHFFFAOYSA-N
XLogP3.98
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamate
CID 11590225
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
CID 143806313
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 68773291
(5S,7S)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylnonanoic acid
CID 66821707
N-[3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-N,2,2-trimethylpropanamide;hydrochloride
CID 68576959
N-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-2-methoxy-2-methylpropanamide
CID 68576305
[(2S,3S,5R)-1-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]-tert-butylcarbamic acid
CID 69082562
2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 141171503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate?
The IUPAC name of tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate (CID 68775665) is tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate.
What is the SMILES notation for tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate?
The canonical SMILES for tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate is COCCCOc1cc(CC(CC(N)C(=O)OC(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate?
The InChIKey is TYUSBMQAALQWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO5/c1-16(2)18(15-19(24)22(25)29-23(3,4)5)13-17-9-10-20(27-7)21(14-17)28-12-8-11-26-6/h9-10,14,16,18-19H,8,11-13,15,24H2,1-7H3.
What are the key properties of tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate?
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate has a molecular weight of 409.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate is sourced from PubChem (CID 68775665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).