(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid

C10H15N3O3S2 — CID 44546241

IUPAC(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
SMILESCC(C)(C)c1csc(N[C@@H](CSN=O)C(=O)O)n1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)7-5-17-9(12-7)11-6(8(14)15)4-18-13-16/h5-6H,4H2,1-3H3,(H,11,12)(H,14,15)/t6-/m0/s1
InChIKeyPCHFMBUDKREDJE-LURJTMIESA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds6

About (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid

(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid (PubChem CID 44546241) has the molecular formula C10H15N3O3S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
PubChem CID44546241
Molecular FormulaC10H15N3O3S2
Molecular Weight289.38 g/mol
Exact Mass289.06
IUPAC Name(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
SMILESCC(C)(C)c1csc(N[C@@H](CSN=O)C(=O)O)n1
InChIInChI=1S/C10H15N3O3S2/c1-10(2,3)7-5-17-9(12-7)11-6(8(14)15)4-18-13-16/h5-6H,4H2,1-3H3,(H,11,12)(H,14,15)/t6-/m0/s1
InChIKeyPCHFMBUDKREDJE-LURJTMIESA-N
XLogP2.72
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid (CID 44546241) is (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid is CC(C)(C)c1csc(N[C@@H](CSN=O)C(=O)O)n1.
What is the InChIKey of (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The InChIKey is PCHFMBUDKREDJE-LURJTMIESA-N. The full InChI is InChI=1S/C10H15N3O3S2/c1-10(2,3)7-5-17-9(12-7)11-6(8(14)15)4-18-13-16/h5-6H,4H2,1-3H3,(H,11,12)(H,14,15)/t6-/m0/s1.
What are the key properties of (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid is sourced from PubChem (CID 44546241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).