(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

C13H22N4O3 — CID 103955900

IUPAC(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nn(C)cc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-8-9(7-17(5)16-8)6-14-12(20)15-10(11(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyCGHVYLSQYRSOHB-JTQLQIEISA-N
MW282.34 g/mol
LogP1.03
Rot. Bonds4

About (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 103955900) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID103955900
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
SMILESCc1nn(C)cc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-8-9(7-17(5)16-8)6-14-12(20)15-10(11(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,18,19)(H2,14,15,20)/t10-/m0/s1
InChIKeyCGHVYLSQYRSOHB-JTQLQIEISA-N
XLogP1.03
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 115991283
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 112671638
(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982755
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 115991321
2-[[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 115991254
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 112671622
(2S)-3,3-dimethyl-2-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189588
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115991294
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
2-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668685

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid (CID 103955900) is (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is Cc1nn(C)cc1CNC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is CGHVYLSQYRSOHB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8-9(7-17(5)16-8)6-14-12(20)15-10(11(18)19)13(2,3)4/h7,10H,6H2,1-5H3,(H,18,19)(H2,14,15,20)/t10-/m0/s1.
What are the key properties of (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103955900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).