(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid

C21H35NO6SSi — CID 102463299

IUPAC(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid
SMILESCSCC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C21H35NO6SSi/c1-17(28-16-26-12-14-30(3,4)5)21(19(23)24,11-13-29-2)22-20(25)27-15-18-9-7-6-8-10-18/h6-10,17H,11-16H2,1-5H3,(H,22,25)(H,23,24)/t17-,21+/m1/s1
InChIKeyKXQANVMVAZJMCO-UTKZUKDTSA-N
MW457.67 g/mol
LogP4.21
Rot. Bonds14

About (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid

(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid (PubChem CID 102463299) has the molecular formula C21H35NO6SSi and a molecular weight of 457.67 g/mol. Its IUPAC name is (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid
PubChem CID102463299
Molecular FormulaC21H35NO6SSi
Molecular Weight457.67 g/mol
Exact Mass457.20
IUPAC Name(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid
SMILESCSCC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)[C@@H](C)OCOCC[Si](C)(C)C
InChIInChI=1S/C21H35NO6SSi/c1-17(28-16-26-12-14-30(3,4)5)21(19(23)24,11-13-29-2)22-20(25)27-15-18-9-7-6-8-10-18/h6-10,17H,11-16H2,1-5H3,(H,22,25)(H,23,24)/t17-,21+/m1/s1
InChIKeyKXQANVMVAZJMCO-UTKZUKDTSA-N
XLogP4.21
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The IUPAC name of (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid (CID 102463299) is (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid.
What is the SMILES notation for (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The canonical SMILES for (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid is CSCC[C@@](NC(=O)OCc1ccccc1)(C(=O)O)[C@@H](C)OCOCC[Si](C)(C)C.
What is the InChIKey of (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
The InChIKey is KXQANVMVAZJMCO-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H35NO6SSi/c1-17(28-16-26-12-14-30(3,4)5)21(19(23)24,11-13-29-2)22-20(25)27-15-18-9-7-6-8-10-18/h6-10,17H,11-16H2,1-5H3,(H,22,25)(H,23,24)/t17-,21+/m1/s1.
What are the key properties of (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid?
(2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid has a molecular weight of 457.67 g/mol, XLogP of 4.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-methylsulfanylethyl)-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxymethoxy)butanoic acid is sourced from PubChem (CID 102463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).