(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid

C7H12N2O4S — CID 88922468

IUPAC(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)N(N=O)[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C7H12N2O4S/c1-4(10)9(8-13)5(6(11)12)7(2,3)14/h5,14H,1-3H3,(H,11,12)/t5-/m0/s1
InChIKeyAEAAGKSVISULHV-YFKPBYRVSA-N
MW220.25 g/mol
LogP0.68
Rot. Bonds4

About (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid

(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 88922468) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID88922468
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)N(N=O)[C@@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C7H12N2O4S/c1-4(10)9(8-13)5(6(11)12)7(2,3)14/h5,14H,1-3H3,(H,11,12)/t5-/m0/s1
InChIKeyAEAAGKSVISULHV-YFKPBYRVSA-N
XLogP0.68
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid (CID 88922468) is (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid is CC(=O)N(N=O)[C@@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is AEAAGKSVISULHV-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)9(8-13)5(6(11)12)7(2,3)14/h5,14H,1-3H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid?
(2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 220.25 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(nitroso)amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 88922468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).