(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid

C12H19N3O3 — CID 66126250

IUPAC(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)n(C)n1
InChIInChI=1S/C12H19N3O3/c1-7-6-8(15(5)14-7)10(16)13-9(11(17)18)12(2,3)4/h6,9H,1-5H3,(H,13,16)(H,17,18)/t9-/m1/s1
InChIKeyYRCNWYRXGOIQRR-SECBINFHSA-N
MW253.30 g/mol
LogP0.96
Rot. Bonds3

About (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 66126250) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid
PubChem CID66126250
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid
SMILESCc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)n(C)n1
InChIInChI=1S/C12H19N3O3/c1-7-6-8(15(5)14-7)10(16)13-9(11(17)18)12(2,3)4/h6,9H,1-5H3,(H,13,16)(H,17,18)/t9-/m1/s1
InChIKeyYRCNWYRXGOIQRR-SECBINFHSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964855
(2S)-3,3-dimethyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoic acid
CID 61143265
(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484
N-benzhydryl-2,5-dimethylpyrazole-3-carboxamide
CID 87023695
(2R)-5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 107829989
(2R)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoic acid
CID 93054926
N-(dicyclopropylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 87024266
2,5-dimethyl-N-[(2-methylpropan-2-yl)oxy]pyrazole-3-carboxamide
CID 82723366
(2S)-2-[(3,5-dimethylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144757
N-(1-hydroxy-2-methylpropan-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 66126916
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125
2,5-dimethyl-N-(propan-2-ylideneamino)pyrazole-3-carboxamide
CID 13405277

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid (CID 66126250) is (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid is Cc1cc(C(=O)N[C@H](C(=O)O)C(C)(C)C)n(C)n1.
What is the InChIKey of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is YRCNWYRXGOIQRR-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7-6-8(15(5)14-7)10(16)13-9(11(17)18)12(2,3)4/h6,9H,1-5H3,(H,13,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66126250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).