2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid

C7H13NO4S — CID 90929494

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid
SMILESCC(C)(C)OC(=O)SNCC(=O)O
InChIInChI=1S/C7H13NO4S/c1-7(2,3)12-6(11)13-8-4-5(9)10/h8H,4H2,1-3H3,(H,9,10)
InChIKeyVBFJDVQCOZMFIT-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.24
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid (PubChem CID 90929494) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid
PubChem CID90929494
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid
SMILESCC(C)(C)OC(=O)SNCC(=O)O
InChIInChI=1S/C7H13NO4S/c1-7(2,3)12-6(11)13-8-4-5(9)10/h8H,4H2,1-3H3,(H,9,10)
InChIKeyVBFJDVQCOZMFIT-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-[2-(sulfinatoamino)acetyl]oxypropane
CID 59035177
2-Aminoacetic acid;2-methylpropan-2-ol
CID 172797155
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]propanoic acid
CID 175030513
2-(Ethoxycarbonylsulfanylamino)acetic acid
CID 175045616
2-Methyl-2-[2-(sulfinoamino)acetyl]oxypropane
CID 59035178

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid (CID 90929494) is 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid is CC(C)(C)OC(=O)SNCC(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid?
The InChIKey is VBFJDVQCOZMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-7(2,3)12-6(11)13-8-4-5(9)10/h8H,4H2,1-3H3,(H,9,10).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid has a molecular weight of 207.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylsulfanylamino]acetic acid is sourced from PubChem (CID 90929494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).