ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate

C28H42N2O5Si — CID 25198609

IUPACethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CN
InChIInChI=1S/C28H42N2O5Si/c1-7-33-27(32)18-25(35-36(5,6)28(2,3)4)24(30-26(31)19-29)17-21-13-15-23(16-14-21)34-20-22-11-9-8-10-12-22/h8-16,24-25H,7,17-20,29H2,1-6H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyFVXHXCHGVNHCPA-LOSJGSFVSA-N
MW514.74 g/mol
LogP4.60
Rot. Bonds13

About ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate

ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate (PubChem CID 25198609) has the molecular formula C28H42N2O5Si and a molecular weight of 514.74 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
PubChem CID25198609
Molecular FormulaC28H42N2O5Si
Molecular Weight514.74 g/mol
Exact Mass514.29
IUPAC Nameethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate
SMILESCCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CN
InChIInChI=1S/C28H42N2O5Si/c1-7-33-27(32)18-25(35-36(5,6)28(2,3)4)24(30-26(31)19-29)17-21-13-15-23(16-14-21)34-20-22-11-9-8-10-12-22/h8-16,24-25H,7,17-20,29H2,1-6H3,(H,30,31)/t24-,25+/m0/s1
InChIKeyFVXHXCHGVNHCPA-LOSJGSFVSA-N
XLogP4.60
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.74
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22876413
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl 2-(4-phenylmethoxyanilino)acetate
CID 3652798
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
(2S)-2-ethoxy-N-hydroxy-3-(4-phenylmethoxyphenyl)propanamide;hydrochloride
CID 90468820

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate?
The IUPAC name of ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate (CID 25198609) is ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate.
What is the SMILES notation for ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate?
The canonical SMILES for ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate is CCOC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CN.
What is the InChIKey of ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate?
The InChIKey is FVXHXCHGVNHCPA-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H42N2O5Si/c1-7-33-27(32)18-25(35-36(5,6)28(2,3)4)24(30-26(31)19-29)17-21-13-15-23(16-14-21)34-20-22-11-9-8-10-12-22/h8-16,24-25H,7,17-20,29H2,1-6H3,(H,30,31)/t24-,25+/m0/s1.
What are the key properties of ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate?
ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate has a molecular weight of 514.74 g/mol, XLogP of 4.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[(2-aminoacetyl)amino]-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-phenylmethoxyphenyl)pentanoate is sourced from PubChem (CID 25198609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).