(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid

C19H31NO5Si — CID 142504183

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILES[2H]CN(C(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO5Si/c1-14(25-26(6,7)19(2,3)4)16(17(21)22)20(5)18(23)24-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3,(H,21,22)/t14-,16-/m0/s1/i5D
InChIKeyDXZYATAWXLQBIM-PEPLJNDOSA-N
MW382.55 g/mol
LogP4.12
Rot. Bonds8

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 142504183) has the molecular formula C19H31NO5Si and a molecular weight of 382.55 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID142504183
Molecular FormulaC19H31NO5Si
Molecular Weight382.55 g/mol
Exact Mass382.20
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILES[2H]CN(C(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO5Si/c1-14(25-26(6,7)19(2,3)4)16(17(21)22)20(5)18(23)24-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3,(H,21,22)/t14-,16-/m0/s1/i5D
InChIKeyDXZYATAWXLQBIM-PEPLJNDOSA-N
XLogP4.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
benzyl N-benzyl-N-[1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-yl]carbamate
CID 174054099
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
2-[acetyl(phenacyl)amino]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 22284157
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
benzyl N-[(2R)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 10906568
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 142504183) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid is [2H]CN(C(=O)OCc1ccccc1)[C@H](C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is DXZYATAWXLQBIM-PEPLJNDOSA-N. The full InChI is InChI=1S/C19H31NO5Si/c1-14(25-26(6,7)19(2,3)4)16(17(21)22)20(5)18(23)24-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3,(H,21,22)/t14-,16-/m0/s1/i5D.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 382.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 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-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 142504183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).