[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid

C21H33NO7 — CID 68773291

IUPAC[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)C(=O)OC)C(C)C)ccc1OC
InChIInChI=1S/C21H33NO7/c1-14(2)16(13-17(20(23)28-5)22-21(24)25)11-15-7-8-18(27-4)19(12-15)29-10-6-9-26-3/h7-8,12,14,16-17,22H,6,9-11,13H2,1-5H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyDIBXQCHKUDUHEV-IRXDYDNUSA-N
MW411.50 g/mol
LogP3.12
Rot. Bonds13

About [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid

[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid (PubChem CID 68773291) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
PubChem CID68773291
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)C(=O)OC)C(C)C)ccc1OC
InChIInChI=1S/C21H33NO7/c1-14(2)16(13-17(20(23)28-5)22-21(24)25)11-15-7-8-18(27-4)19(12-15)29-10-6-9-26-3/h7-8,12,14,16-17,22H,6,9-11,13H2,1-5H3,(H,24,25)/t16-,17-/m0/s1
InChIKeyDIBXQCHKUDUHEV-IRXDYDNUSA-N
XLogP3.12
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid;(2R,4R)-2-acetamido-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 159628111
[4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid
CID 87503467
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
[(4R)-4-[[4-ethyl-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamic acid
CID 68774150
methyl (E,2S,7R)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoate
CID 53486195
2-isocyanato-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoic acid
CID 141171503
[(2S,3S,5S)-1-benzamido-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamic acid
CID 68576403
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
tert-butyl 2-amino-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methylhexanoate
CID 68775665
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245
(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
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The IUPAC name of [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid (CID 68773291) is [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The canonical SMILES for [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)O)C(=O)OC)C(C)C)ccc1OC.
What is the InChIKey of [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
The InChIKey is DIBXQCHKUDUHEV-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33NO7/c1-14(2)16(13-17(20(23)28-5)22-21(24)25)11-15-7-8-18(27-4)19(12-15)29-10-6-9-26-3/h7-8,12,14,16-17,22H,6,9-11,13H2,1-5H3,(H,24,25)/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid?
[(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid has a molecular weight of 411.50 g/mol, XLogP of 3.12, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-methoxy-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-1-oxohexan-2-yl]carbamic acid is sourced from PubChem (CID 68773291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).