3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

C10H16N4O4 — CID 66000811

IUPAC3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NCC(C)(O)CC(=O)O)cn1
InChIInChI=1S/C10H16N4O4/c1-10(18,3-8(15)16)6-11-9(17)13-7-4-12-14(2)5-7/h4-5,18H,3,6H2,1-2H3,(H,15,16)(H2,11,13,17)
InChIKeyUHWMGXGDWWTBDE-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.23
Rot. Bonds5

About 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 66000811) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID66000811
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)NCC(C)(O)CC(=O)O)cn1
InChIInChI=1S/C10H16N4O4/c1-10(18,3-8(15)16)6-11-9(17)13-7-4-12-14(2)5-7/h4-5,18H,3,6H2,1-2H3,(H,15,16)(H2,11,13,17)
InChIKeyUHWMGXGDWWTBDE-UHFFFAOYSA-N
XLogP-0.23
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458903
4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003381
(2S)-2-hydroxy-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 107838447
4-[2-[(1-methylpyrazol-4-yl)carbamoylamino]ethyl]benzoic acid
CID 61198132
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
6-[(1-methylpyrazol-4-yl)carbamoylamino]-6-oxohexanoic acid
CID 43535239
2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 79804393
2-[4-[(1-methylpyrazol-4-yl)carbamoylamino]phenyl]acetic acid
CID 61199619
2-[tert-butyl-[(1-methylpyrazol-4-yl)carbamoyl]amino]acetic acid
CID 79256591

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 66000811) is 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is Cn1cc(NC(=O)NCC(C)(O)CC(=O)O)cn1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is UHWMGXGDWWTBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-10(18,3-8(15)16)6-11-9(17)13-7-4-12-14(2)5-7/h4-5,18H,3,6H2,1-2H3,(H,15,16)(H2,11,13,17).
What are the key properties of 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 256.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 66000811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).