2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid

C13H15NO2 — CID 103252062

IUPAC2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid
SMILESC#CC(C)(C)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-4-13(2,3)14-11(12(15)16)10-8-6-5-7-9-10/h1,5-9,11,14H,2-3H3,(H,15,16)
InChIKeyVQHHJYYZZHNABF-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.81
Rot. Bonds4

About 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid

2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid (PubChem CID 103252062) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid
PubChem CID103252062
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid
SMILESC#CC(C)(C)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15NO2/c1-4-13(2,3)14-11(12(15)16)10-8-6-5-7-9-10/h1,5-9,11,14H,2-3H3,(H,15,16)
InChIKeyVQHHJYYZZHNABF-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetic acid
CID 82344685
2-(2-tert-butylanilino)-2-phenylacetic acid
CID 103254668
(2R)-2-(2-chlorophenyl)-2-(2-methylbut-3-yn-2-ylcarbamoylamino)acetic acid
CID 107316075
2-methyl-N-[phenyl(pyridin-4-yl)methyl]but-3-yn-2-amine
CID 63997325
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetic acid
CID 62110373
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
2-(4-tert-butylanilino)-2-phenylacetic acid
CID 103232176
(2R)-2-[[2-methyl-2-(methylamino)propanoyl]amino]-2-phenylacetic acid
CID 62845633
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
CID 106231897
2-(2,2-dimethylbutylamino)-2-phenylacetic acid
CID 103462757
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid?
The IUPAC name of 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid (CID 103252062) is 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid is C#CC(C)(C)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid?
The InChIKey is VQHHJYYZZHNABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-4-13(2,3)14-11(12(15)16)10-8-6-5-7-9-10/h1,5-9,11,14H,2-3H3,(H,15,16).
What are the key properties of 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid?
2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid has a molecular weight of 217.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-3-yn-2-ylamino)-2-phenylacetic acid is sourced from PubChem (CID 103252062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).