(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid

C7H12N2O5S — CID 23573700

IUPAC(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)S[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1
InChIKeyGTMKBVNAJMQYKF-RXMQYKEDSA-N
MW236.25 g/mol
LogP0.28
Rot. Bonds5

About (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid

(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid (PubChem CID 23573700) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid
PubChem CID23573700
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)S[N+](=O)[O-]
InChIInChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1
InChIKeyGTMKBVNAJMQYKF-RXMQYKEDSA-N
XLogP0.28
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid?
The IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid (CID 23573700) is (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid is CC(=O)N[C@H](C(=O)O)C(C)(C)S[N+](=O)[O-].
What is the InChIKey of (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid?
The InChIKey is GTMKBVNAJMQYKF-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1.
What are the key properties of (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid?
(2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid has a molecular weight of 236.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-methyl-3-nitrosulfanylbutanoic acid is sourced from PubChem (CID 23573700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).