3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

C13H22N4O3 — CID 62904639

IUPAC3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCC(C)n1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-8(2)17-7-9(6-14-17)15-12(20)16-10(11(18)19)13(3,4)5/h6-8,10H,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyZJWPKPSNXHRPNR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.08
Rot. Bonds4

About 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid

3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 62904639) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID62904639
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCC(C)n1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C13H22N4O3/c1-8(2)17-7-9(6-14-17)15-12(20)16-10(11(18)19)13(3,4)5/h6-8,10H,1-5H3,(H,18,19)(H2,15,16,20)
InChIKeyZJWPKPSNXHRPNR-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
(2R)-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 78918579
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62902522
4-amino-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904110
2,2-dimethyl-N-(1-propan-2-ylpyrazol-4-yl)propanamide
CID 62999988
(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 63305171
(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62903759
1-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 62904289
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618197
(2R)-3,3-dimethyl-2-[(6-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 103928206
1-(3-hydroxy-4-methylpentyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618216

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 62904639) is 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is CC(C)n1cc(NC(=O)NC(C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is ZJWPKPSNXHRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-8(2)17-7-9(6-14-17)15-12(20)16-10(11(18)19)13(3,4)5/h6-8,10H,1-5H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid?
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 62904639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).