(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid

C12H13NO2 — CID 87081266

IUPAC(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid
SMILESC#CCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c1-2-3-9-4-6-10(7-5-9)8-11(13)12(14)15/h1,4-7,11H,3,8,13H2,(H,14,15)/t11-/m0/s1
InChIKeyBJOQKIKXKGJLIJ-NSHDSACASA-N
MW203.24 g/mol
LogP0.82
Rot. Bonds4

About (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid

(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid (PubChem CID 87081266) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid
PubChem CID87081266
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid
SMILESC#CCc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c1-2-3-9-4-6-10(7-5-9)8-11(13)12(14)15/h1,4-7,11H,3,8,13H2,(H,14,15)/t11-/m0/s1
InChIKeyBJOQKIKXKGJLIJ-NSHDSACASA-N
XLogP0.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.82
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-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid (CID 87081266) is (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid is C#CCc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid?
The InChIKey is BJOQKIKXKGJLIJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-3-9-4-6-10(7-5-9)8-11(13)12(14)15/h1,4-7,11H,3,8,13H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid?
(2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-prop-2-ynylphenyl)propanoic acid is sourced from PubChem (CID 87081266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).