propan-2-yl 2-amino-2-sulfanylpropanoate

C6H13NO2S — CID 123998994

IUPACpropan-2-yl 2-amino-2-sulfanylpropanoate
SMILESCC(C)OC(=O)C(C)(N)S
InChIInChI=1S/C6H13NO2S/c1-4(2)9-5(8)6(3,7)10/h4,10H,7H2,1-3H3
InChIKeyNNXUNCJSWBBZOI-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.54
Rot. Bonds2

About propan-2-yl 2-amino-2-sulfanylpropanoate

propan-2-yl 2-amino-2-sulfanylpropanoate (PubChem CID 123998994) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is propan-2-yl 2-amino-2-sulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-2-sulfanylpropanoate
PubChem CID123998994
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Namepropan-2-yl 2-amino-2-sulfanylpropanoate
SMILESCC(C)OC(=O)C(C)(N)S
InChIInChI=1S/C6H13NO2S/c1-4(2)9-5(8)6(3,7)10/h4,10H,7H2,1-3H3
InChIKeyNNXUNCJSWBBZOI-UHFFFAOYSA-N
XLogP0.54
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-amino-2,3-dimethylbutanoate
CID 18780772
propan-2-yl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798173
methane;propan-2-yl 2-methyl-2-(methylamino)propanoate
CID 167683486
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
propan-2-yl 2,2,2-tribromoacetate
CID 6432844
propan-2-yl 2-amino-2-methylpropanoate;propan-2-yl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159382523
propan-2-yl 3,4-dimethyl-2,2,3-tri(propan-2-yl)pentanoate
CID 173451742
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
2-amino-2-sulfanylpropanoic acid
CID 22715625
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
2-hydroxy-2-methylpropanoic acid;propan-2-ol;propan-2-yl 2-hydroxy-2-methylpropanoate
CID 159782312

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-2-sulfanylpropanoate?
The IUPAC name of propan-2-yl 2-amino-2-sulfanylpropanoate (CID 123998994) is propan-2-yl 2-amino-2-sulfanylpropanoate.
What is the SMILES notation for propan-2-yl 2-amino-2-sulfanylpropanoate?
The canonical SMILES for propan-2-yl 2-amino-2-sulfanylpropanoate is CC(C)OC(=O)C(C)(N)S.
What is the InChIKey of propan-2-yl 2-amino-2-sulfanylpropanoate?
The InChIKey is NNXUNCJSWBBZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-4(2)9-5(8)6(3,7)10/h4,10H,7H2,1-3H3.
What are the key properties of propan-2-yl 2-amino-2-sulfanylpropanoate?
propan-2-yl 2-amino-2-sulfanylpropanoate has a molecular weight of 163.24 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-2-sulfanylpropanoate is sourced from PubChem (CID 123998994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).