4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride

C12H16ClNO4 — CID 141482509

IUPAC4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc(C)c1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-6-3-8(11(14)15)4-7(2)9(6)5-10(13)12(16)17;/h3-4,10H,5,13H2,1-2H3,(H,14,15)(H,16,17);1H/t10-;/m0./s1
InChIKeyJUZAXUGVBAOTDH-PPHPATTJSA-N
MW273.72 g/mol
LogP1.38
Rot. Bonds4

About 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride

4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride (PubChem CID 141482509) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
PubChem CID141482509
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride
SMILESCc1cc(C(=O)O)cc(C)c1C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-6-3-8(11(14)15)4-7(2)9(6)5-10(13)12(16)17;/h3-4,10H,5,13H2,1-2H3,(H,14,15)(H,16,17);1H/t10-;/m0./s1
InChIKeyJUZAXUGVBAOTDH-PPHPATTJSA-N
XLogP1.38
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-fluoro-2,6-dimethylphenyl)propanoic acid
CID 170879455
(2R)-2-amino-3-(2,6-dimethylphenyl)propanoic acid;hydrochloride
CID 154728811
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
2-amino-3-(3-bromo-4-hydroxy-2,6-dimethylphenyl)propanoic acid
CID 117464878
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 25418834
2-amino-3-(4-chloro-2-hydroxy-3-methoxy-6-methylphenyl)propanoic acid
CID 117403269
(2S)-2-amino-3-(2,6-difluoro-3-methylphenyl)propanoic acid
CID 68718009
2-amino-3-(4-tert-butyl-2,6-dimethylphenyl)propanehydrazide
CID 116848629
(2S)-2-amino-3-(2,4-dimethyl-6-tetradecan-2-ylphenyl)propanoic acid
CID 68811760
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride?
The IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride (CID 141482509) is 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride is Cc1cc(C(=O)O)cc(C)c1C[C@H](N)C(=O)O.Cl.
What is the InChIKey of 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride?
The InChIKey is JUZAXUGVBAOTDH-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c1-6-3-8(11(14)15)4-7(2)9(6)5-10(13)12(16)17;/h3-4,10H,5,13H2,1-2H3,(H,14,15)(H,16,17);1H/t10-;/m0./s1.
What are the key properties of 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride?
4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-carboxyethyl]-3,5-dimethylbenzoic acid;hydrochloride is sourced from PubChem (CID 141482509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).