(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride

C13H20ClNO2 — CID 20706030

IUPAC(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
SMILESCC(C)(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)10-6-4-5-9(7-10)8-11(14)12(15)16;/h4-7,11H,8,14H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyYMSLMLIOVGEQIQ-MERQFXBCSA-N
MW257.76 g/mol
LogP2.36
Rot. Bonds3

About (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride

(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride (PubChem CID 20706030) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
PubChem CID20706030
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
SMILESCC(C)(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-13(2,3)10-6-4-5-9(7-10)8-11(14)12(15)16;/h4-7,11H,8,14H2,1-3H3,(H,15,16);1H/t11-;/m0./s1
InChIKeyYMSLMLIOVGEQIQ-MERQFXBCSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
(2S)-2-amino-3-[3-(1-phenyl-1-phosphonoethyl)phenyl]propanoic acid
CID 57029804
(2S)-2-amino-3-[3-(1-fluoro-1-phosphonoethyl)phenyl]propanoic acid
CID 57039581
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride (CID 20706030) is (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride is CC(C)(C)c1cccc(C[C@H](N)C(=O)O)c1.Cl.
What is the InChIKey of (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride?
The InChIKey is YMSLMLIOVGEQIQ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-13(2,3)10-6-4-5-9(7-10)8-11(14)12(15)16;/h4-7,11H,8,14H2,1-3H3,(H,15,16);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride?
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 20706030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).