tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate

C29H48N2O8SSi — CID 163283786

IUPACtert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC[C@H](CN(C(=O)OC(C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H48N2O8SSi/c1-11-15-23(20-31(27(34)39-29(5,6)7)40(35,36)18-19-41(8,9)10)24(25(32)38-28(2,3)4)30-26(33)37-21-22-16-13-12-14-17-22/h11-14,16-17,23-24H,1,15,18-21H2,2-10H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyPWQGMYYOYUPFGO-RPWUZVMVSA-N
MW612.86 g/mol
LogP5.72
Rot. Bonds13

About tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate

tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate (PubChem CID 163283786) has the molecular formula C29H48N2O8SSi and a molecular weight of 612.86 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate
PubChem CID163283786
Molecular FormulaC29H48N2O8SSi
Molecular Weight612.86 g/mol
Exact Mass612.29
IUPAC Nametert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=CC[C@H](CN(C(=O)OC(C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H48N2O8SSi/c1-11-15-23(20-31(27(34)39-29(5,6)7)40(35,36)18-19-41(8,9)10)24(25(32)38-28(2,3)4)30-26(33)37-21-22-16-13-12-14-17-22/h11-14,16-17,23-24H,1,15,18-21H2,2-10H3,(H,30,33)/t23-,24+/m1/s1
InChIKeyPWQGMYYOYUPFGO-RPWUZVMVSA-N
XLogP5.72
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-3-(methylsulfonyloxymethyl)-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 155589062
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-prop-2-enylbutanedioic acid
CID 10638414
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
tert-butyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 102009999
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59684355
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The IUPAC name of tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate (CID 163283786) is tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate is C=CC[C@H](CN(C(=O)OC(C)(C)C)S(=O)(=O)CC[Si](C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The InChIKey is PWQGMYYOYUPFGO-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H48N2O8SSi/c1-11-15-23(20-31(27(34)39-29(5,6)7)40(35,36)18-19-41(8,9)10)24(25(32)38-28(2,3)4)30-26(33)37-21-22-16-13-12-14-17-22/h11-14,16-17,23-24H,1,15,18-21H2,2-10H3,(H,30,33)/t23-,24+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate?
tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 612.86 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[[(2-methylpropan-2-yl)oxycarbonyl-(2-trimethylsilylethylsulfonyl)amino]methyl]-2-(phenylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 163283786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).