2-(hex-1-yn-3-ylamino)-2-phenylacetic acid

C14H17NO2 — CID 106231897

IUPAC2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
SMILESC#CC(CCC)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-8-12(4-2)15-13(14(16)17)11-9-6-5-7-10-11/h2,5-7,9-10,12-13,15H,3,8H2,1H3,(H,16,17)
InChIKeyVFQZASGFXJBWMU-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.20
Rot. Bonds6

About 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid

2-(hex-1-yn-3-ylamino)-2-phenylacetic acid (PubChem CID 106231897) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
PubChem CID106231897
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(hex-1-yn-3-ylamino)-2-phenylacetic acid
SMILESC#CC(CCC)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H17NO2/c1-3-8-12(4-2)15-13(14(16)17)11-9-6-5-7-10-11/h2,5-7,9-10,12-13,15H,3,8H2,1H3,(H,16,17)
InChIKeyVFQZASGFXJBWMU-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.20
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

(2S)-2-(pent-1-yn-3-ylcarbamoylamino)-2-phenylacetic acid
CID 106232134
2-(hex-1-yn-3-ylamino)butanoic acid
CID 106227356
N-[cyclopropyl(phenyl)methyl]hex-1-yn-3-amine
CID 114160919
N-(3,3,3-trifluoro-1-phenylpropyl)hex-1-yn-3-amine
CID 106226313
N-[furan-2-yl(phenyl)methyl]hex-1-yn-3-amine
CID 106226699
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
phenyl N-hex-1-yn-3-ylcarbamate
CID 103528912
2-[(1-amino-1-oxobutan-2-yl)amino]-2-phenylacetic acid
CID 62901018
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
2-(benzhydrylamino)pentanoic acid
CID 65055273

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid (CID 106231897) is 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid is C#CC(CCC)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid?
The InChIKey is VFQZASGFXJBWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-8-12(4-2)15-13(14(16)17)11-9-6-5-7-10-11/h2,5-7,9-10,12-13,15H,3,8H2,1H3,(H,16,17).
What are the key properties of 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid?
2-(hex-1-yn-3-ylamino)-2-phenylacetic acid has a molecular weight of 231.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-2-phenylacetic acid is sourced from PubChem (CID 106231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).