nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate

C7H12N2O4S — CID 88922467

IUPACnitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
SMILESCC(=O)N[C@@H](C(=O)ON=O)C(C)(C)S
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(7(2,3)14)6(11)13-9-12/h5,14H,1-3H3,(H,8,10)/t5-/m0/s1
InChIKeySSGBGFWZOONXIW-YFKPBYRVSA-N
MW220.25 g/mol
LogP0.42
Rot. Bonds4

About nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate

nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate (PubChem CID 88922467) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate.

Molecular Properties

Compound Namenitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
PubChem CID88922467
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Namenitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
SMILESCC(=O)N[C@@H](C(=O)ON=O)C(C)(C)S
InChIInChI=1S/C7H12N2O4S/c1-4(10)8-5(7(2,3)14)6(11)13-9-12/h5,14H,1-3H3,(H,8,10)/t5-/m0/s1
InChIKeySSGBGFWZOONXIW-YFKPBYRVSA-N
XLogP0.42
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-4-amino-4-oxo-2,2-bis(sulfanyl)butanoic acid
CID 139245361
3-acetamido-4-amino-2-hydroxy-4-oxo-2-sulfanylbutanoic acid
CID 139245360
methyl (2R)-2-acetamidopropanoate
CID 6951031
cesium 3-acetamido-4-methoxy-2-methyl-4-oxobutane-2-thiolate
CID 166106148
ditert-butyl 2-acetamidopropanedioate
CID 11065617
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 100944737
[[(2R)-1-amino-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]methylphosphonic acid
CID 87480080
nitroso 2-hydroxypropanoate
CID 123367826
2-acetamido-3,3-dimethyl-4-oxopentanedithioic acid
CID 21154357
2-acetamido-3,3-dimethylbutanoyl chloride
CID 130013927
2-acetamido-N-(2-chlorophenyl)-3-methyl-3-sulfanylbutanamide
CID 102203779

Frequently Asked Questions

What is the IUPAC name of nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate?
The IUPAC name of nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate (CID 88922467) is nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate.
What is the SMILES notation for nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate?
The canonical SMILES for nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate is CC(=O)N[C@@H](C(=O)ON=O)C(C)(C)S.
What is the InChIKey of nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate?
The InChIKey is SSGBGFWZOONXIW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-4(10)8-5(7(2,3)14)6(11)13-9-12/h5,14H,1-3H3,(H,8,10)/t5-/m0/s1.
What are the key properties of nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate?
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate has a molecular weight of 220.25 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate is sourced from PubChem (CID 88922467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).