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

C15H18N2O3 — CID 114920730

IUPAC2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
SMILESC#CC(C)NC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-11(2)16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPIGSNFBJBEUDL-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.39
Rot. Bonds6

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

2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid (PubChem CID 114920730) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
PubChem CID114920730
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid
SMILESC#CC(C)NC(=O)NC(CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-11(2)16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3,(H,18,19)(H2,16,17,20)
InChIKeyMPIGSNFBJBEUDL-UHFFFAOYSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.39
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

(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-(but-3-yn-2-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 114418413
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645
2-(but-3-yn-2-ylcarbamoylamino)-4-methoxybutanoic acid
CID 114418561
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(2-methylprop-2-enylcarbamoylamino)-4-phenylbutanoic acid
CID 104983666
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-2-(2-methylsulfanylethylcarbamoylamino)-4-phenylbutanoic acid
CID 104983626
2-(3-methylpentanoylamino)-4-phenylbutanoic acid
CID 114916667

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid?
The IUPAC name of 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid (CID 114920730) is 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid?
The canonical SMILES for 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid is C#CC(C)NC(=O)NC(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid?
The InChIKey is MPIGSNFBJBEUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-11(2)16-15(20)17-13(14(18)19)10-9-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid?
2-(but-3-yn-2-ylcarbamoylamino)-4-phenylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.39, 6 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)-4-phenylbutanoic acid is sourced from PubChem (CID 114920730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).