methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C25H35NO5Si — CID 11271071

IUPACmethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO5Si/c1-25(2,3)32(5,6)31-22(23(27)29-4)21(17-19-13-9-7-10-14-19)26-24(28)30-18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyPVOAVDYFIVKONI-YADHBBJMSA-N
MW457.64 g/mol
LogP5.09
Rot. Bonds9

About methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11271071) has the molecular formula C25H35NO5Si and a molecular weight of 457.64 g/mol. Its IUPAC name is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID11271071
Molecular FormulaC25H35NO5Si
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Namemethyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H35NO5Si/c1-25(2,3)32(5,6)31-22(23(27)29-4)21(17-19-13-9-7-10-14-19)26-24(28)30-18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyPVOAVDYFIVKONI-YADHBBJMSA-N
XLogP5.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.09
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

methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate
CID 59027859
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
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
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 11271071) is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PVOAVDYFIVKONI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H35NO5Si/c1-25(2,3)32(5,6)31-22(23(27)29-4)21(17-19-13-9-7-10-14-19)26-24(28)30-18-20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 457.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11271071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).