(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid

C11H18N4O3 — CID 103927622

IUPAC(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyWZFVFMKOODZGAY-QMMMGPOBSA-N
MW254.29 g/mol
LogP1.04
Rot. Bonds3

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

(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (PubChem CID 103927622) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
PubChem CID103927622
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
SMILESCn1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)cn1
InChIInChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1
InChIKeyWZFVFMKOODZGAY-QMMMGPOBSA-N
XLogP1.04
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904639
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)amino]butanoic acid
CID 127020438
2-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 61199626
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-methylpyrazol-4-yl)urea
CID 111473435
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
(2R)-5-methoxy-2-[(1-methylpyrazol-4-yl)carbamoylamino]-5-oxopentanoic acid
CID 107826218
2-[(1-methylpyrazol-4-yl)carbamoylamino]-3-phenylpropanoic acid
CID 61199623
2-hydroxy-3-[(1-methylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 66166738
2-[(1-methylpyrazol-4-yl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 113278892

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid (CID 103927622) is (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is Cn1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)cn1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
The InChIKey is WZFVFMKOODZGAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)8(9(16)17)14-10(18)13-7-5-12-15(4)6-7/h5-6,8H,1-4H3,(H,16,17)(H2,13,14,18)/t8-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid?
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 103927622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).