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

C19H31NO5Si — CID 11689460

IUPAC(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
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+/m1/s1
InChIKeyDXZYATAWXLQBIM-ZBFHGGJFSA-N
MW381.55 g/mol
LogP4.12
Rot. Bonds7

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

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (PubChem CID 11689460) has the molecular formula C19H31NO5Si and a molecular weight of 381.55 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
PubChem CID11689460
Molecular FormulaC19H31NO5Si
Molecular Weight381.55 g/mol
Exact Mass381.20
IUPAC Name(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1
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+/m1/s1
InChIKeyDXZYATAWXLQBIM-ZBFHGGJFSA-N
XLogP4.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
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

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[deuteriomethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 142504183
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 134877613
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
2-[acetyl(phenacyl)amino]-3-[tert-butyl(dimethyl)silyl]oxybutanoic acid
CID 22284157
benzyl N-[(2R)-3-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-oxo-1-phenylpropan-2-yl]-N-methylcarbamate
CID 10906568
(2R,3S)-3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]pent-4-enoic acid
CID 50900716
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid (CID 11689460) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
The InChIKey is DXZYATAWXLQBIM-ZBFHGGJFSA-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+/m1/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid has a molecular weight of 381.55 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 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-[methyl(phenylmethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 11689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).