methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

C24H37NO6 — CID 167609054

IUPACmethyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(C)C
InChIInChI=1S/C24H37NO6/c1-16(2)13-19(22(27)29-7)14-20(26)21(17(3)31-24(4,5)6)25-23(28)30-15-18-11-9-8-10-12-18/h8-12,16-17,19,21H,13-15H2,1-7H3,(H,25,28)/t17?,19-,21+/m1/s1
InChIKeyCGBBVTLNGHXDCA-FMVHKLRBSA-N
MW435.56 g/mol
LogP4.28
Rot. Bonds11

About methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate

methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (PubChem CID 167609054) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.

Molecular Properties

Compound Namemethyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
PubChem CID167609054
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Namemethyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
SMILESCOC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(C)C
InChIInChI=1S/C24H37NO6/c1-16(2)13-19(22(27)29-7)14-20(26)21(17(3)31-24(4,5)6)25-23(28)30-15-18-11-9-8-10-12-18/h8-12,16-17,19,21H,13-15H2,1-7H3,(H,25,28)/t17?,19-,21+/m1/s1
InChIKeyCGBBVTLNGHXDCA-FMVHKLRBSA-N
XLogP4.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate with MolForge

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Related Compounds

(2R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid;sulfane
CID 160908692
benzyl N-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxyamino]-1-oxobutan-2-yl]carbamate
CID 162467549
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl 2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 123691053
N-cyclohexylcyclohexanamine;3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18316111
(2,5-dioxopyrrolidin-1-yl) 3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoate
CID 2775787
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoate
CID 54428006
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
CID 167481279
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The IUPAC name of methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate (CID 167609054) is methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate.
What is the SMILES notation for methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The canonical SMILES for methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is COC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC(C)C.
What is the InChIKey of methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
The InChIKey is CGBBVTLNGHXDCA-FMVHKLRBSA-N. The full InChI is InChI=1S/C24H37NO6/c1-16(2)13-19(22(27)29-7)14-20(26)21(17(3)31-24(4,5)6)25-23(28)30-15-18-11-9-8-10-12-18/h8-12,16-17,19,21H,13-15H2,1-7H3,(H,25,28)/t17?,19-,21+/m1/s1.
What are the key properties of methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate?
methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate has a molecular weight of 435.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate is sourced from PubChem (CID 167609054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).