tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate

C48H76N2O8Si — CID 159244402

IUPACtert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C.CC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si.C16H29NO4/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);10-13,18H,6-9H2,1-5H3,(H,17,19)/t24?,25?,28-;11?,12?,13-/m00/s1
InChIKeyKUMQXFZJWBYVFH-BWKFLKCNSA-N
MW837.23 g/mol
LogP7.62
Rot. Bonds12

About tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate

tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate (PubChem CID 159244402) has the molecular formula C48H76N2O8Si and a molecular weight of 837.23 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate
PubChem CID159244402
Molecular FormulaC48H76N2O8Si
Molecular Weight837.23 g/mol
Exact Mass836.54
IUPAC Nametert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C.CC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H47NO4Si.C16H29NO4/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);10-13,18H,6-9H2,1-5H3,(H,17,19)/t24?,25?,28-;11?,12?,13-/m00/s1
InChIKeyKUMQXFZJWBYVFH-BWKFLKCNSA-N
XLogP7.62
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.23
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate (CID 159244402) is tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)C1CCCC(O)C1)C(=O)OC(C)(C)C.CC(C)[C@H](NC(=O)C1CCCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate?
The InChIKey is KUMQXFZJWBYVFH-BWKFLKCNSA-N. The full InChI is InChI=1S/C32H47NO4Si.C16H29NO4/c1-23(2)28(30(35)36-31(3,4)5)33-29(34)24-16-15-17-25(22-24)37-38(32(6,7)8,26-18-11-9-12-19-26)27-20-13-10-14-21-27;1-10(2)13(15(20)21-16(3,4)5)17-14(19)11-7-6-8-12(18)9-11/h9-14,18-21,23-25,28H,15-17,22H2,1-8H3,(H,33,34);10-13,18H,6-9H2,1-5H3,(H,17,19)/t24?,25?,28-;11?,12?,13-/m00/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate has a molecular weight of 837.23 g/mol, XLogP of 7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]amino]-3-methylbutanoate;tert-butyl (2S)-2-[(3-hydroxycyclohexanecarbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 159244402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).