tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid

C9H17NO3S — CID 175087450

IUPACtert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid
SMILESCSC[C@@H](C=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-9(2,3)10(8(12)13)7(5-11)6-14-4/h5,7H,6H2,1-4H3,(H,12,13)/t7-/m1/s1
InChIKeyRTBNEIZOCMNXOR-SSDOTTSWSA-N
MW219.31 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid

tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid (PubChem CID 175087450) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid
PubChem CID175087450
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nametert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid
SMILESCSC[C@@H](C=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3S/c1-9(2,3)10(8(12)13)7(5-11)6-14-4/h5,7H,6H2,1-4H3,(H,12,13)/t7-/m1/s1
InChIKeyRTBNEIZOCMNXOR-SSDOTTSWSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid (CID 175087450) is tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid is CSC[C@@H](C=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid?
The InChIKey is RTBNEIZOCMNXOR-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-9(2,3)10(8(12)13)7(5-11)6-14-4/h5,7H,6H2,1-4H3,(H,12,13)/t7-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid?
tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid has a molecular weight of 219.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-methylsulfanyl-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 175087450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).