methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate

C29H41NO6Si — CID 162417429

IUPACmethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate
SMILESCOC(=O)C([C@@H](Cc1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO6Si/c1-28(2,3)35-26(32)30(27(33)36-29(4,5)6)24(25(31)34-7)23(20-21-16-12-10-13-17-21)37(8,9)22-18-14-11-15-19-22/h10-19,23-24H,20H2,1-9H3/t23-,24?/m1/s1
InChIKeyVDRFELFNNFKYPQ-MIHMCVIASA-N
MW527.73 g/mol
LogP5.93
Rot. Bonds7

About methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate

methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate (PubChem CID 162417429) has the molecular formula C29H41NO6Si and a molecular weight of 527.73 g/mol. Its IUPAC name is methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate
PubChem CID162417429
Molecular FormulaC29H41NO6Si
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Namemethyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate
SMILESCOC(=O)C([C@@H](Cc1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO6Si/c1-28(2,3)35-26(32)30(27(33)36-29(4,5)6)24(25(31)34-7)23(20-21-16-12-10-13-17-21)37(8,9)22-18-14-11-15-19-22/h10-19,23-24H,20H2,1-9H3/t23-,24?/m1/s1
InChIKeyVDRFELFNNFKYPQ-MIHMCVIASA-N
XLogP5.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
methyl (2S)-3-(4-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 177220955
Tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(2-fluorophenyl)propanoate
CID 138963423
(Boc-Phe)2O
CID 10791872
(4S)-N-Boc-4-phenylmethyloxazolidin-5-one
CID 11482799
(4R)-4-benzyl-3-[(2R,3E)-2-benzyl-5-(trimethylsilyl)pent-3-enoyl]-1,3-oxazolidin-2-one
CID 11495484
t-Butyloxycarbonyl(boc)-l-phenylalanine
CID 14629462
Tert-butyl 4-benzyl-2,5-dioxo-1,3-oxazolidine-3-carboxylate
CID 15037822
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 18315140
n-Boc-n-methyl-(r)-homophenylalanine
CID 21341525
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 72302464
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-iodophenyl)propanoate
CID 138963427

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate?
The IUPAC name of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate (CID 162417429) is methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate.
What is the SMILES notation for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate?
The canonical SMILES for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate is COC(=O)C([C@@H](Cc1ccccc1)[Si](C)(C)c1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate?
The InChIKey is VDRFELFNNFKYPQ-MIHMCVIASA-N. The full InChI is InChI=1S/C29H41NO6Si/c1-28(2,3)35-26(32)30(27(33)36-29(4,5)6)24(25(31)34-7)23(20-21-16-12-10-13-17-21)37(8,9)22-18-14-11-15-19-22/h10-19,23-24H,20H2,1-9H3/t23-,24?/m1/s1.
What are the key properties of methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate?
methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate has a molecular weight of 527.73 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[dimethyl(phenyl)silyl]-4-phenylbutanoate is sourced from PubChem (CID 162417429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).