methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate

C24H40N2O4 — CID 89253311

IUPACmethyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
SMILESCOC(=O)CC(CNC(=O)Oc1cccc([C@@H](CCN(C)C)C(C)C)c1)CC(C)C
InChIInChI=1S/C24H40N2O4/c1-17(2)13-19(14-23(27)29-7)16-25-24(28)30-21-10-8-9-20(15-21)22(18(3)4)11-12-26(5)6/h8-10,15,17-19,22H,11-14,16H2,1-7H3,(H,25,28)/t19?,22-/m0/s1
InChIKeyQTQFMNQVCIMCID-BPARTEKVSA-N
MW420.59 g/mol
LogP4.69
Rot. Bonds12

About methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate

methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate (PubChem CID 89253311) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
PubChem CID89253311
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Namemethyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
SMILESCOC(=O)CC(CNC(=O)Oc1cccc([C@@H](CCN(C)C)C(C)C)c1)CC(C)C
InChIInChI=1S/C24H40N2O4/c1-17(2)13-19(14-23(27)29-7)16-25-24(28)30-21-10-8-9-20(15-21)22(18(3)4)11-12-26(5)6/h8-10,15,17-19,22H,11-14,16H2,1-7H3,(H,25,28)/t19?,22-/m0/s1
InChIKeyQTQFMNQVCIMCID-BPARTEKVSA-N
XLogP4.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate with MolForge

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Related Compounds

(3R)-3-[[[3-[(1S)-1-(dimethylamino)ethyl]phenoxy]carbonylamino]methyl]-5-methylhexanoic acid
CID 25175364
benzyl 2-[1-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]cyclohexyl]acetate
CID 89253326
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[3-[1-(dimethylamino)ethyl]phenyl] N-prop-2-enylcarbamate
CID 23037475
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 67146992
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
CID 54760001
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethylcarbamate
CID 169440124
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
(3-propan-2-ylphenyl) 2-(dimethylamino)acetate
CID 91261500
[3-[1-(dimethylamino)-2-[[4-(2-methylpropyl)phenyl]methyl]pentan-3-yl]phenyl] propanoate
CID 141187262
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
CID 50899286
2-[4-(dimethylamino)butan-2-ylamino]-1-(3-methoxyphenyl)ethanol
CID 81134021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The IUPAC name of methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate (CID 89253311) is methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate.
What is the SMILES notation for methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The canonical SMILES for methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate is COC(=O)CC(CNC(=O)Oc1cccc([C@@H](CCN(C)C)C(C)C)c1)CC(C)C.
What is the InChIKey of methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
The InChIKey is QTQFMNQVCIMCID-BPARTEKVSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-17(2)13-19(14-23(27)29-7)16-25-24(28)30-21-10-8-9-20(15-21)22(18(3)4)11-12-26(5)6/h8-10,15,17-19,22H,11-14,16H2,1-7H3,(H,25,28)/t19?,22-/m0/s1.
What are the key properties of methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate?
methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate has a molecular weight of 420.59 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-[(3S)-1-(dimethylamino)-4-methylpentan-3-yl]phenoxy]carbonylamino]methyl]-5-methylhexanoate is sourced from PubChem (CID 89253311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).