4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid

C12H17NO2 — CID 171238860

IUPAC4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
SMILESCC(C)(C)[C@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10H,13H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyBFOFCTSCKMCCHL-SNVBAGLBSA-N
MW207.27 g/mol
LogP2.43
Rot. Bonds2

About 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid

4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid (PubChem CID 171238860) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
PubChem CID171238860
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
SMILESCC(C)(C)[C@H](N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10H,13H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyBFOFCTSCKMCCHL-SNVBAGLBSA-N
XLogP2.43
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzoic acid;hydrochloride
CID 171238857
4-(1-hydroxy-2,2-dimethylpropyl)benzoic acid
CID 11820369
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
4-[(1S,2R)-1-amino-2-hydroxypropyl]benzoic acid
CID 131021441
N-[4-[(1R)-1-amino-2,2-dimethylpropyl]phenyl]acetamide
CID 131465093
4-(1,1-difluoro-3,3-dimethylbutan-2-yl)benzoic acid
CID 115044638
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzoic acid;hydrochloride
CID 171238859
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
N-[4-[(1S)-1-amino-2,2-dimethylpropyl]phenyl]acetamide;hydrochloride
CID 171241846
terephthalic acid
CID 160582437

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid (CID 171238860) is 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid is CC(C)(C)[C@H](N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid?
The InChIKey is BFOFCTSCKMCCHL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,10H,13H2,1-3H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid?
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid is sourced from PubChem (CID 171238860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).