(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid

C13H15NO2 — CID 101045533

IUPAC(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
SMILESCC#CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyIXHOZKPPVFETNT-LBPRGKRZSA-N
MW217.27 g/mol
LogP1.30
Rot. Bonds5

About (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid

(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid (PubChem CID 101045533) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
PubChem CID101045533
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
SMILESCC#CCN[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyIXHOZKPPVFETNT-LBPRGKRZSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.30
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-(benzylamino)-3-phenylpropanoic acid
CID 11832004
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(diethylaminomethylamino)-3-phenylpropanoic acid
CID 67664656
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-(but-2-ynylcarbamoylamino)-4-phenylbutanoic acid
CID 104983645

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid (CID 101045533) is (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid is CC#CCN[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid?
The InChIKey is IXHOZKPPVFETNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,9-10H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid?
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid has a molecular weight of 217.27 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 101045533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).