(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid

C29H35NO5Si — CID 66637054

IUPAC(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C(=O)O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H35NO5Si/c1-22(27(31)32)26(30-28(33)34-20-23-14-8-5-9-15-23)21-35-36(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26H,20-21H2,1-4H3,(H,30,33)(H,31,32)/t22?,26-/m1/s1
InChIKeyCDSNMHXVIDANOD-ZWAGFTRDSA-N
MW505.69 g/mol
LogP4.58
Rot. Bonds10

About (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 66637054) has the molecular formula C29H35NO5Si and a molecular weight of 505.69 g/mol. Its IUPAC name is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID66637054
Molecular FormulaC29H35NO5Si
Molecular Weight505.69 g/mol
Exact Mass505.23
IUPAC Name(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C(=O)O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H35NO5Si/c1-22(27(31)32)26(30-28(33)34-20-23-14-8-5-9-15-23)21-35-36(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26H,20-21H2,1-4H3,(H,30,33)(H,31,32)/t22?,26-/m1/s1
InChIKeyCDSNMHXVIDANOD-ZWAGFTRDSA-N
XLogP4.58
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 66637053
benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
CID 140879359
benzyl N-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958127
benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958128
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230944
benzyl N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230942
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid (CID 66637054) is (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C(=O)O)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is CDSNMHXVIDANOD-ZWAGFTRDSA-N. The full InChI is InChI=1S/C29H35NO5Si/c1-22(27(31)32)26(30-28(33)34-20-23-14-8-5-9-15-23)21-35-36(29(2,3)4,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,26H,20-21H2,1-4H3,(H,30,33)(H,31,32)/t22?,26-/m1/s1.
What are the key properties of (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 505.69 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 66637054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).