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

C29H43NO5Si — CID 134832624

IUPACpentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(CC)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H43NO5Si/c1-8-24(9-2)34-27(31)26(35-36(6,7)29(3,4)5)25(20-22-16-12-10-13-17-22)30-28(32)33-21-23-18-14-11-15-19-23/h10-19,24-26H,8-9,20-21H2,1-7H3,(H,30,32)/t25-,26-/m1/s1
InChIKeyATLLUSAWSXNEME-CLJLJLNGSA-N
MW513.75 g/mol
LogP6.65
Rot. Bonds12

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

pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 134832624) has the molecular formula C29H43NO5Si and a molecular weight of 513.75 g/mol. Its IUPAC name is pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namepentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID134832624
Molecular FormulaC29H43NO5Si
Molecular Weight513.75 g/mol
Exact Mass513.29
IUPAC Namepentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(CC)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H43NO5Si/c1-8-24(9-2)34-27(31)26(35-36(6,7)29(3,4)5)25(20-22-16-12-10-13-17-22)30-28(32)33-21-23-18-14-11-15-19-23/h10-19,24-26H,8-9,20-21H2,1-7H3,(H,30,32)/t25-,26-/m1/s1
InChIKeyATLLUSAWSXNEME-CLJLJLNGSA-N
XLogP6.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
3-Benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid
CID 10958449
3-Benzyloxycarbonylamino-2-oxo-4-phenyl-butyric acid ethyl ester
CID 14393171
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-4-phenyl-butyric acid ethyl ester
CID 23240733
prop-2-enyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 11121331
Prop-2-enyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 13968704
3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)-2-oxo-4-phenyl-butyric acid butyl ester
CID 44344038
N-Cbz-(2R,3R)-3-amino-2-hydroxy-4-phenylbutyric acid
CID 11131299
N-tert-butoxycarbonylphenylalanine benzyl ester
CID 128332
N-benzyloxycarbonylphenylalanine methyl ester
CID 3082435
methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835435
methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835522

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 134832624) is pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is CCC(CC)OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ATLLUSAWSXNEME-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H43NO5Si/c1-8-24(9-2)34-27(31)26(35-36(6,7)29(3,4)5)25(20-22-16-12-10-13-17-22)30-28(32)33-21-23-18-14-11-15-19-23/h10-19,24-26H,8-9,20-21H2,1-7H3,(H,30,32)/t25-,26-/m1/s1.
What are the key properties of pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 513.75 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl (2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 134832624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).