methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate

C26H45NO5Si — CID 101049688

IUPACmethyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H45NO5Si/c1-10-21(8)25(27-26(29)31-17-22-14-12-11-13-15-22)23(16-24(28)30-9)32-33(18(2)3,19(4)5)20(6)7/h11-15,18-21,23,25H,10,16-17H2,1-9H3,(H,27,29)/t21-,23-,25+/m0/s1
InChIKeyQZHNOZWNOIUISQ-UMXIMWEHSA-N
MW479.73 g/mol
LogP6.45
Rot. Bonds13

About methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate

methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate (PubChem CID 101049688) has the molecular formula C26H45NO5Si and a molecular weight of 479.73 g/mol. Its IUPAC name is methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
PubChem CID101049688
Molecular FormulaC26H45NO5Si
Molecular Weight479.73 g/mol
Exact Mass479.31
IUPAC Namemethyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
SMILESCC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C26H45NO5Si/c1-10-21(8)25(27-26(29)31-17-22-14-12-11-13-15-22)23(16-24(28)30-9)32-33(18(2)3,19(4)5)20(6)7/h11-15,18-21,23,25H,10,16-17H2,1-9H3,(H,27,29)/t21-,23-,25+/m0/s1
InChIKeyQZHNOZWNOIUISQ-UMXIMWEHSA-N
XLogP6.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxy)-2,5-dimethylhexan-3-yl] (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate
CID 10395392
[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
CID 101081630
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
[(2S)-3-methyl-1-oxo-1-(2,3,4,5,6-pentafluorophenoxy)butan-2-yl] (3S,4S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyhexanoate
CID 101081632
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
benzyl 3,4-dimethylhexanoate
CID 123356915
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
methyl 3-oxo-5-(phenylmethoxycarbonylamino)hexanoate
CID 155487185
benzyl N-[(2R,3R)-3-hydroxy-4-tri(propan-2-yl)silyloxybutan-2-yl]carbamate
CID 123232862
iodomethyl 4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 122513704

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate?
The IUPAC name of methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate (CID 101049688) is methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate.
What is the SMILES notation for methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate?
The canonical SMILES for methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate is CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)[C@H](CC(=O)OC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate?
The InChIKey is QZHNOZWNOIUISQ-UMXIMWEHSA-N. The full InChI is InChI=1S/C26H45NO5Si/c1-10-21(8)25(27-26(29)31-17-22-14-12-11-13-15-22)23(16-24(28)30-9)32-33(18(2)3,19(4)5)20(6)7/h11-15,18-21,23,25H,10,16-17H2,1-9H3,(H,27,29)/t21-,23-,25+/m0/s1.
What are the key properties of methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate?
methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate has a molecular weight of 479.73 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-5-methyl-4-(phenylmethoxycarbonylamino)-3-tri(propan-2-yl)silyloxyheptanoate is sourced from PubChem (CID 101049688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).