2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid

C10H16N2O4 — CID 114418561

IUPAC2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
SMILESC#CC(C)NC(=O)NC(CCOC)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-7(2)11-10(15)12-8(9(13)14)5-6-16-3/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)
InChIKeyMNEOGFODWZJVRD-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.20
Rot. Bonds6

About 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid

2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid (PubChem CID 114418561) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
PubChem CID114418561
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
SMILESC#CC(C)NC(=O)NC(CCOC)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-4-7(2)11-10(15)12-8(9(13)14)5-6-16-3/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15)
InChIKeyMNEOGFODWZJVRD-UHFFFAOYSA-N
XLogP-0.20
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
(2R)-2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 104921710
2-(but-3-yn-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 114418524
(2S)-4-hydroxy-2-(4-methoxybutan-2-ylcarbamoylamino)butanoic acid
CID 107828090
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
CID 114920730
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
4-methoxy-2-[[2-(prop-2-ynylamino)acetyl]amino]butanoic acid
CID 79270679
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
4-methoxy-2-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004415
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methoxybutanoic acid
CID 62480257
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid (CID 114418561) is 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid is C#CC(C)NC(=O)NC(CCOC)C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid?
The InChIKey is MNEOGFODWZJVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-4-7(2)11-10(15)12-8(9(13)14)5-6-16-3/h1,7-8H,5-6H2,2-3H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid?
2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid is sourced from PubChem (CID 114418561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).