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

C11H18N4O3 — CID 54982369

IUPAC3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N4O3/c1-6(2)9(10(16)17)14-11(18)12-4-8-5-13-15-7(8)3/h5-6,9H,4H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyRUNSVZQDLSHCOJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds5

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

3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 54982369) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID54982369
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C11H18N4O3/c1-6(2)9(10(16)17)14-11(18)12-4-8-5-13-15-7(8)3/h5-6,9H,4H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyRUNSVZQDLSHCOJ-UHFFFAOYSA-N
XLogP0.63
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.63
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
methyl 4-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]pentanoate
CID 43689096
methyl 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]pentanoate
CID 43732461
2-(carbamoylamino)-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 54896475
2-(carbamoylamino)-3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pentanamide
CID 54896664
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 54982369) is 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cc1[nH]ncc1CNC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is RUNSVZQDLSHCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-6(2)9(10(16)17)14-11(18)12-4-8-5-13-15-7(8)3/h5-6,9H,4H2,1-3H3,(H,13,15)(H,16,17)(H2,12,14,18).
What are the key properties of 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid?
3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 54982369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).