benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate

C28H47NO7Si — CID 102143688

IUPACbenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H47NO7Si/c1-26(2,3)35-24(31)29(25(32)36-27(4,5)6)22(18-15-19-34-37(10,11)28(7,8)9)23(30)33-20-21-16-13-12-14-17-21/h12-14,16-17,22H,15,18-20H2,1-11H3/t22-/m0/s1
InChIKeyOXZTVTFUQWLSEC-QFIPXVFZSA-N
MW537.77 g/mol
LogP7.07
Rot. Bonds9

About benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate

benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate (PubChem CID 102143688) has the molecular formula C28H47NO7Si and a molecular weight of 537.77 g/mol. Its IUPAC name is benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate
PubChem CID102143688
Molecular FormulaC28H47NO7Si
Molecular Weight537.77 g/mol
Exact Mass537.31
IUPAC Namebenzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C28H47NO7Si/c1-26(2,3)35-24(31)29(25(32)36-27(4,5)6)22(18-15-19-34-37(10,11)28(7,8)9)23(30)33-20-21-16-13-12-14-17-21/h12-14,16-17,22H,15,18-20H2,1-11H3/t22-/m0/s1
InChIKeyOXZTVTFUQWLSEC-QFIPXVFZSA-N
XLogP7.07
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

diethyl N-benzyloxycarbonylglutamate
CID 10958661
N-alpha-(t-Butyloxycarbonyl)-N-alpha-methyl-L-glutamic acid gamma-benzyl ester
CID 7010606
diethyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 11121264
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
CID 146167457
benzyl (4S,5S)-4-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 57125604
l-Leucine, N-methyl-N-benzyloxycarbonyl-, benzyl ester
CID 91699809
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964425
(S)-Benzyl 2-((tert-butoxycarbonyl)amino)-5-hydroxypentanoate
CID 11056397
5-Benzyl 1-methyl N-(tert-butoxycarbonyl)-L-glutamate
CID 13943070
2-Tert-butoxycarbonylamino-pentanedioic acid 5-benzyl ester 1-tert-butyl ester
CID 14582134
(S)-1-Benzyl 5-methyl 2-((tert-butoxycarbonyl)amino)pentanedioate
CID 16037340
1-benzyl 5-methyl N,N-bis(tert-butoxycarbonyl)-D-glutamate
CID 66939140

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate?
The IUPAC name of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate (CID 102143688) is benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate.
What is the SMILES notation for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate?
The canonical SMILES for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate?
The InChIKey is OXZTVTFUQWLSEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H47NO7Si/c1-26(2,3)35-24(31)29(25(32)36-27(4,5)6)22(18-15-19-34-37(10,11)28(7,8)9)23(30)33-20-21-16-13-12-14-17-21/h12-14,16-17,22H,15,18-20H2,1-11H3/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate?
benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate has a molecular weight of 537.77 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[tert-butyl(dimethyl)silyl]oxypentanoate is sourced from PubChem (CID 102143688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).