methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C22H27NO6 — CID 176858041

IUPACmethyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc2cc(OC)ccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-18(20(25)28-5)10-11-19(24)16-7-6-15-13-17(27-4)9-8-14(15)12-16/h6-9,12-13,18H,10-11H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyLFLKYHYFBYCSJR-SFHVURJKSA-N
MW401.46 g/mol
LogP3.88
Rot. Bonds7

About methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 176858041) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID176858041
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namemethyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCOC(=O)[C@H](CCC(=O)c1ccc2cc(OC)ccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-18(20(25)28-5)10-11-19(24)16-7-6-15-13-17(27-4)9-8-14(15)12-16/h6-9,12-13,18H,10-11H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyLFLKYHYFBYCSJR-SFHVURJKSA-N
XLogP3.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate with MolForge

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Related Compounds

ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate
CID 169228078
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenylmethoxyphenyl)pentanoate
CID 138524303
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl 3-(2-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238999
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 176858041) is methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is COC(=O)[C@H](CCC(=O)c1ccc2cc(OC)ccc2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is LFLKYHYFBYCSJR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-18(20(25)28-5)10-11-19(24)16-7-6-15-13-17(27-4)9-8-14(15)12-16/h6-9,12-13,18H,10-11H2,1-5H3,(H,23,26)/t18-/m0/s1.
What are the key properties of methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 401.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 176858041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).