2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H22N4O3 — CID 115288784

IUPAC2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C(C)(C)C(C)(C)N)C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-12(2,13(3,4)14)11(20)16-9(10(18)19)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyJORFMLBEMSJXTA-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds5

About 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288784) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288784
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C(C)(C)C(C)(C)N)C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-12(2,13(3,4)14)11(20)16-9(10(18)19)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,20)(H,18,19)
InChIKeyJORFMLBEMSJXTA-UHFFFAOYSA-N
XLogP0.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxy-2-methylpropanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103019116
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288233
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
3-amino-2,2,3-trimethyl-N-(1-methylpyrazol-4-yl)butanamide
CID 65264942
2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289196
2-[(5-amino-2-methylpentanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112547719
2-(2,2-dimethylbutylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 103463151

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288784) is 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)C(C)(C)C(C)(C)N)C(=O)O)cn1.
What is the InChIKey of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is JORFMLBEMSJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-12(2,13(3,4)14)11(20)16-9(10(18)19)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 282.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).