N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide

C7H12N2O2S — CID 54215988

IUPACN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](CS)C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-4(2)7(11)9-5(3-12)6(8)10/h5,12H,1,3H2,2H3,(H2,8,10)(H,9,11)/t5-/m0/s1
InChIKeyPZFBRTXIFHMYSR-YFKPBYRVSA-N
MW188.25 g/mol
LogP-0.54
Rot. Bonds4

About N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide

N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide (PubChem CID 54215988) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide
PubChem CID54215988
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC NameN-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)N[C@@H](CS)C(N)=O
InChIInChI=1S/C7H12N2O2S/c1-4(2)7(11)9-5(3-12)6(8)10/h5,12H,1,3H2,2H3,(H2,8,10)(H,9,11)/t5-/m0/s1
InChIKeyPZFBRTXIFHMYSR-YFKPBYRVSA-N
XLogP-0.54
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide (CID 54215988) is N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide is C=C(C)C(=O)N[C@@H](CS)C(N)=O.
What is the InChIKey of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide?
The InChIKey is PZFBRTXIFHMYSR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-4(2)7(11)9-5(3-12)6(8)10/h5,12H,1,3H2,2H3,(H2,8,10)(H,9,11)/t5-/m0/s1.
What are the key properties of N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide?
N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide has a molecular weight of 188.25 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 54215988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).