(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid

C8H11N3O3S2 — CID 44546243

IUPAC(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
SMILESCc1nc(N[C@@H](CSN=O)C(=O)O)sc1C
InChIInChI=1S/C8H11N3O3S2/c1-4-5(2)16-8(9-4)10-6(7(12)13)3-15-11-14/h6H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-/m0/s1
InChIKeyBUGGKVCFWMBVKR-LURJTMIESA-N
MW261.33 g/mol
LogP2.04
Rot. Bonds6

About (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid

(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid (PubChem CID 44546243) has the molecular formula C8H11N3O3S2 and a molecular weight of 261.33 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
PubChem CID44546243
Molecular FormulaC8H11N3O3S2
Molecular Weight261.33 g/mol
Exact Mass261.02
IUPAC Name(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
SMILESCc1nc(N[C@@H](CSN=O)C(=O)O)sc1C
InChIInChI=1S/C8H11N3O3S2/c1-4-5(2)16-8(9-4)10-6(7(12)13)3-15-11-14/h6H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-/m0/s1
InChIKeyBUGGKVCFWMBVKR-LURJTMIESA-N
XLogP2.04
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.04
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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Related Compounds

2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid
CID 130595687
(2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid
CID 44546241
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
4,5-dimethyl-N-(1-methylsulfanylbutan-2-yl)-1,3-thiazol-2-amine
CID 115899342
(2R)-4-methyl-2-[(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)amino]pentanoic acid
CID 122049266
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioylamino]-3-phenylpropanoic acid
CID 19704066
2-N-(4,5-dimethyl-1,3-thiazol-2-yl)propane-1,2-diamine
CID 65168515
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetamide
CID 813223
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-hydroxypropanamide
CID 23879897
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid (CID 44546243) is (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid is Cc1nc(N[C@@H](CSN=O)C(=O)O)sc1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
The InChIKey is BUGGKVCFWMBVKR-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O3S2/c1-4-5(2)16-8(9-4)10-6(7(12)13)3-15-11-14/h6H,3H2,1-2H3,(H,9,10)(H,12,13)/t6-/m0/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid?
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid has a molecular weight of 261.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrososulfanylpropanoic acid is sourced from PubChem (CID 44546243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).