2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C13H20N4O3 — CID 115288703

IUPAC2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C2CCCCC2N)C(=O)O)cn1
InChIInChI=1S/C13H20N4O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h6-7,9-11H,2-5,14H2,1H3,(H,16,18)(H,19,20)
InChIKeyUYTORYPFTSSLSJ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.18
Rot. Bonds4

About 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288703) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288703
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(NC(=O)C2CCCCC2N)C(=O)O)cn1
InChIInChI=1S/C13H20N4O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h6-7,9-11H,2-5,14H2,1H3,(H,16,18)(H,19,20)
InChIKeyUYTORYPFTSSLSJ-UHFFFAOYSA-N
XLogP0.18
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrazol-4-yl)-2-[(2-methylpyrrolidine-3-carbonyl)amino]acetic acid
CID 115288676
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(2-aminocyclopentanecarbonyl)amino]-2-phenylacetic acid
CID 64822644
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-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288119
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[[4-(ethylamino)oxolane-3-carbonyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288710
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288760

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288703) is 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(NC(=O)C2CCCCC2N)C(=O)O)cn1.
What is the InChIKey of 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is UYTORYPFTSSLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17-7-8(6-15-17)11(13(19)20)16-12(18)9-4-2-3-5-10(9)14/h6-7,9-11H,2-5,14H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminocyclohexanecarbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).