2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid

C10H16N2O3 — CID 62310127

IUPAC2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
SMILESCC#CCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-6-7-11-9(15)12-10(3,5-2)8(13)14/h5,7H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyWQIPLMDJLCHQRU-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.56
Rot. Bonds4

About 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid

2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 62310127) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
PubChem CID62310127
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
SMILESCC#CCNC(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-4-6-7-11-9(15)12-10(3,5-2)8(13)14/h5,7H2,1-3H3,(H,13,14)(H2,11,12,15)
InChIKeyWQIPLMDJLCHQRU-UHFFFAOYSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
2-methyl-2-(nonylcarbamoylamino)butanoic acid
CID 43129072
2-methyl-2-(2-methylsulfanylethylcarbamoylamino)butanoic acid
CID 79801540
2-(decylcarbamoylamino)-2-methylbutanoic acid
CID 63481197
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2-methyl-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)butanoic acid
CID 106431208
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 79798346
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
2-methyl-2-(pentan-2-ylcarbamoylamino)butanoic acid
CID 79798870
2-methyl-2-(2-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 79800969
2-methyl-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114137834

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid (CID 62310127) is 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid is CC#CCNC(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is WQIPLMDJLCHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-6-7-11-9(15)12-10(3,5-2)8(13)14/h5,7H2,1-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid?
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 62310127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).