S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen

C11H23NO4S — CID 145328502

IUPACS-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen
SMILESCC[C@H](CSC(=O)C(C)(C)C)NC(=O)OCO.[H][H]
InChIInChI=1S/C11H21NO4S.H2/c1-5-8(12-10(15)16-7-13)6-17-9(14)11(2,3)4;/h8,13H,5-7H2,1-4H3,(H,12,15);1H/t8-;/m1./s1
InChIKeyMCLNHDFRTGGFFL-DDWIOCJRSA-N
MW265.37 g/mol
LogP1.99
Rot. Bonds5

About S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen

S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen (PubChem CID 145328502) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen.

Molecular Properties

Compound NameS-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen
PubChem CID145328502
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC NameS-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen
SMILESCC[C@H](CSC(=O)C(C)(C)C)NC(=O)OCO.[H][H]
InChIInChI=1S/C11H21NO4S.H2/c1-5-8(12-10(15)16-7-13)6-17-9(14)11(2,3)4;/h8,13H,5-7H2,1-4H3,(H,12,15);1H/t8-;/m1./s1
InChIKeyMCLNHDFRTGGFFL-DDWIOCJRSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
ethyl N-[(2S)-1-hydroxybutan-2-yl]carbamate
CID 10866636
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
1-(2,2,2-trifluoroethylsulfanyl)butan-2-ylcarbamic acid
CID 130236304
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
(2S)-2-amino-N-[(2S)-1-hydroxybutan-2-yl]-3-methylpentanamide
CID 107222401
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
2-methyl-2-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]sulfinylpropanoic acid
CID 81230672
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen?
The IUPAC name of S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen (CID 145328502) is S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen.
What is the SMILES notation for S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen?
The canonical SMILES for S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen is CC[C@H](CSC(=O)C(C)(C)C)NC(=O)OCO.[H][H].
What is the InChIKey of S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen?
The InChIKey is MCLNHDFRTGGFFL-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H21NO4S.H2/c1-5-8(12-10(15)16-7-13)6-17-9(14)11(2,3)4;/h8,13H,5-7H2,1-4H3,(H,12,15);1H/t8-;/m1./s1.
What are the key properties of S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen?
S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen has a molecular weight of 265.37 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen is sourced from PubChem (CID 145328502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).