2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid

C11H18N2O3 — CID 114418650

IUPAC2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESC#CC(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C11H18N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h2,7-9H,5H2,1,3-4H3,(H,14,15)(H2,12,13,16)
InChIKeyVDMWBHXYTLTKGO-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.81
Rot. Bonds5

About 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid

2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 114418650) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
PubChem CID114418650
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESC#CC(C)NC(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C11H18N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h2,7-9H,5H2,1,3-4H3,(H,14,15)(H2,12,13,16)
InChIKeyVDMWBHXYTLTKGO-UHFFFAOYSA-N
XLogP0.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.81
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

3-methyl-2-(pent-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232104
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
3-(but-3-yn-2-ylcarbamoylamino)pentanoic acid
CID 114418492
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
3-hydroxy-2-(pent-1-yn-3-ylcarbamoylamino)butanoic acid
CID 106232070

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid (CID 114418650) is 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid is C#CC(C)NC(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is VDMWBHXYTLTKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h2,7-9H,5H2,1,3-4H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid?
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 114418650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).