methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate

C27H38N2O6Si — CID 102375372

IUPACmethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C27H38N2O6Si/c1-33-25(30)23(17-11-12-18-28-26(31)34-19-21-13-7-5-8-14-21)29-27(32)35-20-24(36(2,3)4)22-15-9-6-10-16-22/h5-10,13-16,23-24H,11-12,17-20H2,1-4H3,(H,28,31)(H,29,32)/t23-,24?/m0/s1
InChIKeyWUOHHQPSAYCZLG-UXMRNZNESA-N
MW514.70 g/mol
LogP5.01
Rot. Bonds13

About methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate

methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate (PubChem CID 102375372) has the molecular formula C27H38N2O6Si and a molecular weight of 514.70 g/mol. Its IUPAC name is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate
PubChem CID102375372
Molecular FormulaC27H38N2O6Si
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Namemethyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C27H38N2O6Si/c1-33-25(30)23(17-11-12-18-28-26(31)34-19-21-13-7-5-8-14-21)29-27(32)35-20-24(36(2,3)4)22-15-9-6-10-16-22/h5-10,13-16,23-24H,11-12,17-20H2,1-4H3,(H,28,31)(H,29,32)/t23-,24?/m0/s1
InChIKeyWUOHHQPSAYCZLG-UXMRNZNESA-N
XLogP5.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
benzyl (2S)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate
CID 102375369
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate?
The IUPAC name of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate (CID 102375372) is methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C.
What is the InChIKey of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate?
The InChIKey is WUOHHQPSAYCZLG-UXMRNZNESA-N. The full InChI is InChI=1S/C27H38N2O6Si/c1-33-25(30)23(17-11-12-18-28-26(31)34-19-21-13-7-5-8-14-21)29-27(32)35-20-24(36(2,3)4)22-15-9-6-10-16-22/h5-10,13-16,23-24H,11-12,17-20H2,1-4H3,(H,28,31)(H,29,32)/t23-,24?/m0/s1.
What are the key properties of methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate?
methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate has a molecular weight of 514.70 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate is sourced from PubChem (CID 102375372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).