3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid

C10H18N2O4S — CID 5232

IUPAC3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C10H18N2O4S/c1-4-5-6-7(13)11-8(9(14)15)10(2,3)17-12-16/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyQCRZCAKMRYXQNT-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.94
Rot. Bonds8

About 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid

3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid (PubChem CID 5232) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
PubChem CID5232
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)NC(C(=O)O)C(C)(C)SN=O
InChIInChI=1S/C10H18N2O4S/c1-4-5-6-7(13)11-8(9(14)15)10(2,3)17-12-16/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyQCRZCAKMRYXQNT-UHFFFAOYSA-N
XLogP1.94
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-Nitroso-N-Acetylpenicillamine
CID 6603945
S-Nitroso-N-acetylpenicillamine, (+-)
CID 5231
(2R)-2-acetamido-3-methyl-3-nitrososulfanylbutanoic acid
CID 157991
N-Acetyl-3-(nitrosulfanyl)-L-valine
CID 23573700
2-Acetamido-3-methyl-3-sulfanylpentanoic acid
CID 246727
Gly-Leu-Val
CID 129675550
3-methyl-2-(pentanoylamino)butanoic Acid
CID 3797167
L-Norvalyl-L-valine
CID 330454
s-Nitroso-n-valerylpenicillamine
CID 6918660
N-Acetyl-3-(nitrososulfanyl)-L-valyl-3-(nitrososulfanyl)-L-valine
CID 18661116
s-Nitroso-n-acetyl-d-penicillamine
CID 21051610
s-Nitro-n-acetyl-DL-penicillamine
CID 21882149

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The IUPAC name of 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid (CID 5232) is 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid is CCCCC(=O)NC(C(=O)O)C(C)(C)SN=O.
What is the InChIKey of 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The InChIKey is QCRZCAKMRYXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-4-5-6-7(13)11-8(9(14)15)10(2,3)17-12-16/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid has a molecular weight of 262.33 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid is sourced from PubChem (CID 5232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).