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

C7H12N2O4S — CID 100944737

IUPAC(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)S[15N]=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1/i9+1
InChIKeyZIIQCSMRQKCOCT-ZMYDHDLVSA-N
MW221.24 g/mol
LogP0.77
Rot. Bonds5

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

(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid (PubChem CID 100944737) has the molecular formula C7H12N2O4S and a molecular weight of 221.24 g/mol. Its IUPAC name is (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
PubChem CID100944737
Molecular FormulaC7H12N2O4S
Molecular Weight221.24 g/mol
Exact Mass221.05
IUPAC Name(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
SMILESCC(=O)N[C@H](C(=O)O)C(C)(C)S[15N]=O
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1/i9+1
InChIKeyZIIQCSMRQKCOCT-ZMYDHDLVSA-N
XLogP0.77
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanamide
CID 124918530
(2R)-2-acetamido-N-(5-amino-2-pyridinyl)-3-methyl-3-nitrososulfanylbutanamide
CID 101054604
[(2R,3R,4S,5R)-6-[[(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoyl]amino]-3,4,5-triacetyloxy-1-hydroxy-6-oxohexan-2-yl] acetate
CID 57253619
(2S)-2-(1-methoxypentylamino)-3-methyl-3-nitrososulfanylbutanoic acid
CID 146482916
2-acetamido-3-methyl-3-nitrososulfanyl-N-[(2,3,4,5-tetrahydroxyoxan-2-yl)methyl]butanamide
CID 5211063
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
(2S)-2-acetamido-3-[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylsulfanyl-3-methylbutanoic acid
CID 142436708
2-acetamido-3-methanethioyl-3-sulfanyl-4-sulfanylidenebutanoic acid
CID 24757998
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The IUPAC name of (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid (CID 100944737) is (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid is CC(=O)N[C@H](C(=O)O)C(C)(C)S[15N]=O.
What is the InChIKey of (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
The InChIKey is ZIIQCSMRQKCOCT-ZMYDHDLVSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1/i9+1.
What are the key properties of (2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid?
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid has a molecular weight of 221.24 g/mol, XLogP of 0.77, 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-nitrososulfanylbutanoic acid is sourced from PubChem (CID 100944737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).