3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

C12H20N4O3 — CID 54982468

IUPAC3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyYYLZKQVMJRMFGG-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.02
Rot. Bonds4

About 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid

3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54982468) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID54982468
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19)
InChIKeyYYLZKQVMJRMFGG-UHFFFAOYSA-N
XLogP1.02
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266735
3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801201
3,3,3-trifluoro-2-methyl-2-[1-(1H-pyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 106215476
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721
methyl (2S)-3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]butanoate
CID 43663745
2-(carbamoylamino)-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanamide
CID 54896710
ethyl 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]acetate
CID 54948839
(2S)-4-methyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)pentanoic acid
CID 54982037
(2S)-3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 54982040
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 54982042
2-[1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 54982089

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 54982468) is 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is YYLZKQVMJRMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7-8(6-14-16-7)5-13-11(19)15-9(10(17)18)12(2,3)4/h6,9H,5H2,1-4H3,(H,14,16)(H,17,18)(H2,13,15,19).
What are the key properties of 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54982468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).