(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid

C12H17NO2 — CID 94767216

IUPAC(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-9(2)10(7-8)5-6-11(13)12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFHAAXGLKYZPSQD-NSHDSACASA-N
MW207.27 g/mol
LogP1.65
Rot. Bonds4

About (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid

(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid (PubChem CID 94767216) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
PubChem CID94767216
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC[C@H](N)C(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-9(2)10(7-8)5-6-11(13)12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyFHAAXGLKYZPSQD-NSHDSACASA-N
XLogP1.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-[(2,5-dimethylphenyl)methylsulfanyl]propanoic acid;hydrochloride
CID 126459934
1-(2,5-dimethylphenyl)pentan-3-amine
CID 61481640
3-[2-(2,5-dimethylphenyl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 115164330
2-amino-4-[2-(5-ethoxycarbonyl-2-methylphenyl)ethylsulfanyl]butanoic acid
CID 170770497
3-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 82351078
(2S)-2-amino-3-(2-chloro-5-methylphenyl)propanoic acid
CID 130839032
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
1-(2,5-dimethylphenyl)hexane-3,4-diol
CID 83928188
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
2-amino-3-(5-iodo-2-methylphenyl)propanoic acid
CID 130041752
dihydroxy(oxo)phosphanium;3-(2,5-dimethylphenyl)propanoic acid
CID 174848478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid (CID 94767216) is (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid is Cc1ccc(C)c(CC[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid?
The InChIKey is FHAAXGLKYZPSQD-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-3-4-9(2)10(7-8)5-6-11(13)12(14)15/h3-4,7,11H,5-6,13H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid?
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 94767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).