(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid

C18H29NO5Si — CID 10915562

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H29NO5Si/c1-13(24-25(5,6)18(2,3)4)15(16(20)21)19-17(22)23-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,22)(H,20,21)/t13-,15+/m1/s1
InChIKeyRWIBCRFYARPQFF-HIFRSBDPSA-N
MW367.52 g/mol
LogP3.78
Rot. Bonds7

About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 10915562) has the molecular formula C18H29NO5Si and a molecular weight of 367.52 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID10915562
Molecular FormulaC18H29NO5Si
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H29NO5Si/c1-13(24-25(5,6)18(2,3)4)15(16(20)21)19-17(22)23-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,22)(H,20,21)/t13-,15+/m1/s1
InChIKeyRWIBCRFYARPQFF-HIFRSBDPSA-N
XLogP3.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 10915562) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RWIBCRFYARPQFF-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H29NO5Si/c1-13(24-25(5,6)18(2,3)4)15(16(20)21)19-17(22)23-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3,(H,19,22)(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 367.52 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 10915562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).