5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate

C28H38N2O7Si — CID 10530540

IUPAC5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C28H38N2O7Si/c1-20(31)29-25(18-21-10-12-23(32)13-11-21)27(34)30-24(28(35)36-16-17-38(2,3)4)14-15-26(33)37-19-22-8-6-5-7-9-22/h5-13,24-25,32H,14-19H2,1-4H3,(H,29,31)(H,30,34)/t24-,25-/m0/s1
InChIKeyHXOJBKAOQVQIQT-DQEYMECFSA-N
MW542.71 g/mol
LogP3.33
Rot. Bonds14

About 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate

5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate (PubChem CID 10530540) has the molecular formula C28H38N2O7Si and a molecular weight of 542.71 g/mol. Its IUPAC name is 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
PubChem CID10530540
Molecular FormulaC28H38N2O7Si
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC Name5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C28H38N2O7Si/c1-20(31)29-25(18-21-10-12-23(32)13-11-21)27(34)30-24(28(35)36-16-17-38(2,3)4)14-15-26(33)37-19-22-8-6-5-7-9-22/h5-13,24-25,32H,14-19H2,1-4H3,(H,29,31)(H,30,34)/t24-,25-/m0/s1
InChIKeyHXOJBKAOQVQIQT-DQEYMECFSA-N
XLogP3.33
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
dibenzyl 2-acetamidohexanedioate
CID 11811063
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
dibenzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]pentanedioate;hydrochloride
CID 67676281
dibenzyl (2S)-2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pentanedioate;hydrochloride
CID 67676263
benzyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 14420417
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
5-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18223390

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate (CID 10530540) is 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate?
The InChIKey is HXOJBKAOQVQIQT-DQEYMECFSA-N. The full InChI is InChI=1S/C28H38N2O7Si/c1-20(31)29-25(18-21-10-12-23(32)13-11-21)27(34)30-24(28(35)36-16-17-38(2,3)4)14-15-26(33)37-19-22-8-6-5-7-9-22/h5-13,24-25,32H,14-19H2,1-4H3,(H,29,31)(H,30,34)/t24-,25-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate?
5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate has a molecular weight of 542.71 g/mol, XLogP of 3.33, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-(2-trimethylsilylethyl) (2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioate is sourced from PubChem (CID 10530540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).