(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid

C12H12N4O3S2 — CID 121497554

IUPAC(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
SMILESCSC[C@H](NC(=O)c1csc(-c2ncccn2)n1)C(=O)O
InChIInChI=1S/C12H12N4O3S2/c1-20-5-8(12(18)19)15-10(17)7-6-21-11(16-7)9-13-3-2-4-14-9/h2-4,6,8H,5H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyUSHQWIWQVIVFMA-QMMMGPOBSA-N
MW324.39 g/mol
LogP1.15
Rot. Bonds6

About (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid

(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid (PubChem CID 121497554) has the molecular formula C12H12N4O3S2 and a molecular weight of 324.39 g/mol. Its IUPAC name is (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
PubChem CID121497554
Molecular FormulaC12H12N4O3S2
Molecular Weight324.39 g/mol
Exact Mass324.04
IUPAC Name(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
SMILESCSC[C@H](NC(=O)c1csc(-c2ncccn2)n1)C(=O)O
InChIInChI=1S/C12H12N4O3S2/c1-20-5-8(12(18)19)15-10(17)7-6-21-11(16-7)9-13-3-2-4-14-9/h2-4,6,8H,5H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyUSHQWIWQVIVFMA-QMMMGPOBSA-N
XLogP1.15
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanediamide
CID 56797260
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199559
2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanedioic acid
CID 65199703
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
N-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 87008768
(2S)-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]butanedioic acid
CID 112733132
(2S)-3-hydroxy-2-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 61151765
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119363475
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 111120104
2-[[2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119224084

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid (CID 121497554) is (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid is CSC[C@H](NC(=O)c1csc(-c2ncccn2)n1)C(=O)O.
What is the InChIKey of (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid?
The InChIKey is USHQWIWQVIVFMA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N4O3S2/c1-20-5-8(12(18)19)15-10(17)7-6-21-11(16-7)9-13-3-2-4-14-9/h2-4,6,8H,5H2,1H3,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid?
(2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid has a molecular weight of 324.39 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methylsulfanyl-2-[(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 121497554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).