(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

C14H16N4O3S — CID 119368319

IUPAC(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nc(-c2ncccn2)sc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H16N4O3S/c1-7(2)9(14(20)21)18-12(19)10-8(3)17-13(22-10)11-15-5-4-6-16-11/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyNCRMBELTWDTWPO-SECBINFHSA-N
MW320.37 g/mol
LogP1.75
Rot. Bonds5

About (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid

(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (PubChem CID 119368319) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
PubChem CID119368319
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
SMILESCc1nc(-c2ncccn2)sc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C14H16N4O3S/c1-7(2)9(14(20)21)18-12(19)10-8(3)17-13(22-10)11-15-5-4-6-16-11/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/t9-/m1/s1
InChIKeyNCRMBELTWDTWPO-SECBINFHSA-N
XLogP1.75
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid with MolForge

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Related Compounds

4-methyl-N-[(1R)-1-pyridin-2-ylethyl]-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 94588634
(2S)-3-methyl-2-[(4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 45490970
2-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 75269417
4-methyl-2-pyrimidin-2-yl-N-[(2R)-1-thiophen-3-ylpropan-2-yl]-1,3-thiazole-5-carboxamide
CID 97313604
3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
CID 115729571
N-[(1S)-1-(3,4-dipropoxyphenyl)ethyl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 51961966
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
N-(2-amino-1-cyclohexylethyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide;hydrochloride
CID 119592066
N-(3-aminopropyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 119408938
methyl 3-(4-fluorophenyl)-3-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 55994668
N-(4-carbamoylphenyl)-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
CID 60527460
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 119368687

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid (CID 119368319) is (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is Cc1nc(-c2ncccn2)sc1C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
The InChIKey is NCRMBELTWDTWPO-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-7(2)9(14(20)21)18-12(19)10-8(3)17-13(22-10)11-15-5-4-6-16-11/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid?
(2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid has a molecular weight of 320.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119368319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).