(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C20H33NO5Si — CID 15947417

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H33NO5Si/c1-19(2,3)25-18(24)21-15(17(22)23)16(14-12-10-9-11-13-14)26-27(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyTYHCXDMIFQPIQH-HOTGVXAUSA-N
MW395.57 g/mol
LogP4.73
Rot. Bonds6

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 15947417) has the molecular formula C20H33NO5Si and a molecular weight of 395.57 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID15947417
Molecular FormulaC20H33NO5Si
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H33NO5Si/c1-19(2,3)25-18(24)21-15(17(22)23)16(14-12-10-9-11-13-14)26-27(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyTYHCXDMIFQPIQH-HOTGVXAUSA-N
XLogP4.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.73
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

IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
Boc-Lys(Z)-OH
CID 2724765
3-hydroxy-4-[[(2S)-3-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]octanoic acid
CID 44313647
3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]octanoic acid
CID 44314128
(2R)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoic acid
CID 7269335
N6-Boc-N2-Cbz-DL-lysine
CID 294900
2-(Dodecanoylamino)-3-hydroxy-3-phenylpropanoic acid
CID 3111043
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 75439
(2R,3S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 6992573
ethyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)-5-trimethylsilylpent-4-ynoate
CID 44427022
N-[(Benzyloxy)carbonyl]-L-phenylalanyl-O-{[(tert-butoxycarbonyl)amino]acetyl}-L-serine
CID 60149381

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 15947417) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is TYHCXDMIFQPIQH-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H33NO5Si/c1-19(2,3)25-18(24)21-15(17(22)23)16(14-12-10-9-11-13-14)26-27(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 395.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 15947417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).