methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H45NO4Si — CID 134844148

IUPACmethyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[Si](CC)(CCCCc1ccc(C)cc1)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C30H45NO4Si/c1-8-36(9-2,21-11-10-12-24-15-13-23(3)14-16-24)26-19-17-25(18-20-26)22-27(28(32)34-7)31-29(33)35-30(4,5)6/h13-20,27H,8-12,21-22H2,1-7H3,(H,31,33)/t27-/m1/s1
InChIKeyKMQLXOGHBKHTOS-HHHXNRCGSA-N
MW511.78 g/mol
LogP6.32
Rot. Bonds12

About methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 134844148) has the molecular formula C30H45NO4Si and a molecular weight of 511.78 g/mol. Its IUPAC name is methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID134844148
Molecular FormulaC30H45NO4Si
Molecular Weight511.78 g/mol
Exact Mass511.31
IUPAC Namemethyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC[Si](CC)(CCCCc1ccc(C)cc1)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C30H45NO4Si/c1-8-36(9-2,21-11-10-12-24-15-13-23(3)14-16-24)26-19-17-25(18-20-26)22-27(28(32)34-7)31-29(33)35-30(4,5)6/h13-20,27H,8-12,21-22H2,1-7H3,(H,31,33)/t27-/m1/s1
InChIKeyKMQLXOGHBKHTOS-HHHXNRCGSA-N
XLogP6.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 269698
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CID 77857
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CID 3144747
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CID 14560595
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CID 44291084
CID 44291084
CID 637610
CID 637610
CID 2761796
CID 2761796
CID 7019136
CID 7019136
CID 9882138
CID 9882138
CID 10071120
CID 10071120
CID 10766969
CID 10766969
CID 16404461
CID 16404461

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 134844148) is methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC[Si](CC)(CCCCc1ccc(C)cc1)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KMQLXOGHBKHTOS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H45NO4Si/c1-8-36(9-2,21-11-10-12-24-15-13-23(3)14-16-24)26-19-17-25(18-20-26)22-27(28(32)34-7)31-29(33)35-30(4,5)6/h13-20,27H,8-12,21-22H2,1-7H3,(H,31,33)/t27-/m1/s1.
What are the key properties of methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 511.78 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4-[diethyl-[4-(4-methylphenyl)butyl]silyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 134844148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).