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

C10H18N2O4S — CID 6918660

IUPAC(2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)N[C@H](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)/t8-/m1/s1
InChIKeyQCRZCAKMRYXQNT-MRVPVSSYSA-N
MW262.33 g/mol
LogP1.94
Rot. Bonds8

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

(2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid (PubChem CID 6918660) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
PubChem CID6918660
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name(2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid
SMILESCCCCC(=O)N[C@H](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)/t8-/m1/s1
InChIKeyQCRZCAKMRYXQNT-MRVPVSSYSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid (CID 6918660) is (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid is CCCCC(=O)N[C@H](C(=O)O)C(C)(C)SN=O.
What is the InChIKey of (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
The InChIKey is QCRZCAKMRYXQNT-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid?
(2R)-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 (2R)-3-methyl-3-nitrososulfanyl-2-(pentanoylamino)butanoic acid is sourced from PubChem (CID 6918660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).