benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C22H36N2O6Si — CID 10575644

IUPACbenzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O
InChIInChI=1S/C22H36N2O6Si/c1-21(2,3)29-20(27)24-16(19(26)28-14-15-12-10-9-11-13-15)17(18(23)25)30-31(7,8)22(4,5)6/h9-13,16-17H,14H2,1-8H3,(H2,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyDBPSELTVKCEATK-IRXDYDNUSA-N
MW452.62 g/mol
LogP3.50
Rot. Bonds8

About benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 10575644) has the molecular formula C22H36N2O6Si and a molecular weight of 452.62 g/mol. Its IUPAC name is benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID10575644
Molecular FormulaC22H36N2O6Si
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Namebenzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O
InChIInChI=1S/C22H36N2O6Si/c1-21(2,3)29-20(27)24-16(19(26)28-14-15-12-10-9-11-13-15)17(18(23)25)30-31(7,8)22(4,5)6/h9-13,16-17H,14H2,1-8H3,(H2,23,25)(H,24,27)/t16-,17-/m0/s1
InChIKeyDBPSELTVKCEATK-IRXDYDNUSA-N
XLogP3.50
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 102281432
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid
CID 175193073
benzyl 4-[(2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylate
CID 162512544
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
benzyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]oxyethyl]hexanoate
CID 135013763
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
(3-methyl-1-oxo-1-phenylmethoxybutan-2-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379046
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 174779917

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 10575644) is benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O.
What is the InChIKey of benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is DBPSELTVKCEATK-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H36N2O6Si/c1-21(2,3)29-20(27)24-16(19(26)28-14-15-12-10-9-11-13-15)17(18(23)25)30-31(7,8)22(4,5)6/h9-13,16-17H,14H2,1-8H3,(H2,23,25)(H,24,27)/t16-,17-/m0/s1.
What are the key properties of benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 452.62 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 10575644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).