S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate

C12H26N2O3SSi — CID 88910598

IUPACS-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate
SMILESCSC(=O)NNC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26N2O3SSi/c1-9(10(15)13-14-11(16)18-5)8-17-19(6,7)12(2,3)4/h9H,8H2,1-7H3,(H,13,15)(H,14,16)/t9-/m1/s1
InChIKeyZAJCHKAHIAAGKE-SECBINFHSA-N
MW306.50 g/mol
LogP2.75
Rot. Bonds4

About S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate

S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate (PubChem CID 88910598) has the molecular formula C12H26N2O3SSi and a molecular weight of 306.50 g/mol. Its IUPAC name is S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate
PubChem CID88910598
Molecular FormulaC12H26N2O3SSi
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC NameS-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate
SMILESCSC(=O)NNC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H26N2O3SSi/c1-9(10(15)13-14-11(16)18-5)8-17-19(6,7)12(2,3)4/h9H,8H2,1-7H3,(H,13,15)(H,14,16)/t9-/m1/s1
InChIKeyZAJCHKAHIAAGKE-SECBINFHSA-N
XLogP2.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoic acid
CID 87766399
1-[tert-butyl(dimethyl)silyl]oxy-2-methylpentan-3-one
CID 72819705
S-methyl N-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]carbamothioate
CID 88910601
tert-butyl 2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-ylamino]acetate
CID 87652886
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
tert-butyl (2R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 132916594
(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxybutan-2-one
CID 11672982
methyl (4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoate
CID 11737070
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylheptan-2-one
CID 11043924
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-one
CID 11044870
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate?
The IUPAC name of S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate (CID 88910598) is S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate.
What is the SMILES notation for S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate?
The canonical SMILES for S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate is CSC(=O)NNC(=O)[C@H](C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate?
The InChIKey is ZAJCHKAHIAAGKE-SECBINFHSA-N. The full InChI is InChI=1S/C12H26N2O3SSi/c1-9(10(15)13-14-11(16)18-5)8-17-19(6,7)12(2,3)4/h9H,8H2,1-7H3,(H,13,15)(H,14,16)/t9-/m1/s1.
What are the key properties of S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate?
S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate has a molecular weight of 306.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[[(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropanoyl]amino]carbamothioate is sourced from PubChem (CID 88910598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).