tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate

C31H51NO9Si — CID 69175140

IUPACtert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate
SMILESCCC(C)C(OC(=O)C(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H51NO9Si/c1-13-20(2)25(28(35)40-30(5,6)7)39-26(33)22(4)38-27(34)24(21(3)41-42(11,12)31(8,9)10)32-29(36)37-19-23-17-15-14-16-18-23/h14-18,20-22,24-25H,13,19H2,1-12H3,(H,32,36)
InChIKeyULNZTIQRJKHSOH-UHFFFAOYSA-N
MW609.83 g/mol
LogP5.92
Rot. Bonds13

About tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate

tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate (PubChem CID 69175140) has the molecular formula C31H51NO9Si and a molecular weight of 609.83 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate
PubChem CID69175140
Molecular FormulaC31H51NO9Si
Molecular Weight609.83 g/mol
Exact Mass609.33
IUPAC Nametert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate
SMILESCCC(C)C(OC(=O)C(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H51NO9Si/c1-13-20(2)25(28(35)40-30(5,6)7)39-26(33)22(4)38-27(34)24(21(3)41-42(11,12)31(8,9)10)32-29(36)37-19-23-17-15-14-16-18-23/h14-18,20-22,24-25H,13,19H2,1-12H3,(H,32,36)
InChIKeyULNZTIQRJKHSOH-UHFFFAOYSA-N
XLogP5.92
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2S)-1-[[(2S)-3-methyl-1-[(2R,3S)-3-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]oxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2S)-2-phenylmethoxypropanoyl]amino]butanoate
CID 45273076
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate?
The IUPAC name of tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate (CID 69175140) is tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate.
What is the SMILES notation for tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate?
The canonical SMILES for tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate is CCC(C)C(OC(=O)C(C)OC(=O)C(NC(=O)OCc1ccccc1)C(C)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate?
The InChIKey is ULNZTIQRJKHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO9Si/c1-13-20(2)25(28(35)40-30(5,6)7)39-26(33)22(4)38-27(34)24(21(3)41-42(11,12)31(8,9)10)32-29(36)37-19-23-17-15-14-16-18-23/h14-18,20-22,24-25H,13,19H2,1-12H3,(H,32,36).
What are the key properties of tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate?
tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate has a molecular weight of 609.83 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoyl]oxypropanoyloxy]-3-methylpentanoate is sourced from PubChem (CID 69175140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).