(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C14H18N4O3S — CID 119363400

IUPAC(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)O
InChIInChI=1S/C14H18N4O3S/c1-8(2)4-10(14(20)21)16-12(19)11-7-22-13(17-11)9-5-15-18(3)6-9/h5-8,10H,4H2,1-3H3,(H,16,19)(H,20,21)/t10-/m1/s1
InChIKeyQVODJBAZOFFUGH-SNVBAGLBSA-N
MW322.39 g/mol
LogP1.77
Rot. Bonds6

About (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 119363400) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID119363400
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)O
InChIInChI=1S/C14H18N4O3S/c1-8(2)4-10(14(20)21)16-12(19)11-7-22-13(17-11)9-5-15-18(3)6-9/h5-8,10H,4H2,1-3H3,(H,16,19)(H,20,21)/t10-/m1/s1
InChIKeyQVODJBAZOFFUGH-SNVBAGLBSA-N
XLogP1.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(2R)-2-[[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119363475
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
N-(2-hydroxyethyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 78887275
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 94442508
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
N-(2-hydroxy-2,3-dimethylbutyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 111484287
2-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119187518
N-[1-(2-bromophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 47047800
(2S)-4-methyl-2-[[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 119361397
5-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119234517

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 119363400) is (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)c1csc(-c2cnn(C)c2)n1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is QVODJBAZOFFUGH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-8(2)4-10(14(20)21)16-12(19)11-7-22-13(17-11)9-5-15-18(3)6-9/h5-8,10H,4H2,1-3H3,(H,16,19)(H,20,21)/t10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 322.39 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119363400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).