(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid

C31H45NO5Si — CID 134747923

IUPAC(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45NO5Si/c1-23(37-38(8,9)31(5,6)7)27(28(33)34)26(21-20-24-16-12-10-13-17-24)32(29(35)36-30(2,3)4)22-25-18-14-11-15-19-25/h10-21,23,26-27H,22H2,1-9H3,(H,33,34)/b21-20+/t23-,26+,27-/m0/s1
InChIKeyLTJSMDXCNXCLDG-SBVGNNLPSA-N
MW539.79 g/mol
LogP7.62
Rot. Bonds10

About (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid

(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid (PubChem CID 134747923) has the molecular formula C31H45NO5Si and a molecular weight of 539.79 g/mol. Its IUPAC name is (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid
PubChem CID134747923
Molecular FormulaC31H45NO5Si
Molecular Weight539.79 g/mol
Exact Mass539.31
IUPAC Name(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H45NO5Si/c1-23(37-38(8,9)31(5,6)7)27(28(33)34)26(21-20-24-16-12-10-13-17-24)32(29(35)36-30(2,3)4)22-25-18-14-11-15-19-25/h10-21,23,26-27H,22H2,1-9H3,(H,33,34)/b21-20+/t23-,26+,27-/m0/s1
InChIKeyLTJSMDXCNXCLDG-SBVGNNLPSA-N
XLogP7.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid with MolForge

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Related Compounds

2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl (2R,3R)-2-[(benzylamino)methyl]-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10069177
tert-butyl N-benzyl-N-[(3R)-2-[dimethyl(phenyl)silyl]-4-methylpent-1-en-3-yl]carbamate
CID 11575431
tert-butyl N-benzyl-N-[(3S)-2-[dimethyl(phenyl)silyl]-4-methylpent-1-en-3-yl]carbamate
CID 11589908
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl N-benzyl-N-(3-phenylprop-2-enoyl)carbamate
CID 170993459
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
tert-butyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]carbamate
CID 139793833
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid?
The IUPAC name of (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid (CID 134747923) is (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid.
What is the SMILES notation for (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid?
The canonical SMILES for (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid is C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C(=O)O)[C@@H](/C=C/c1ccccc1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid?
The InChIKey is LTJSMDXCNXCLDG-SBVGNNLPSA-N. The full InChI is InChI=1S/C31H45NO5Si/c1-23(37-38(8,9)31(5,6)7)27(28(33)34)26(21-20-24-16-12-10-13-17-24)32(29(35)36-30(2,3)4)22-25-18-14-11-15-19-25/h10-21,23,26-27H,22H2,1-9H3,(H,33,34)/b21-20+/t23-,26+,27-/m0/s1.
What are the key properties of (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid?
(E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid has a molecular weight of 539.79 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-phenylpent-4-enoic acid is sourced from PubChem (CID 134747923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).