2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid

C12H15NO2 — CID 171220824

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
SMILESC=C(C)C[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,1,7,13H2,2H3,(H,14,15)/t11-/m0/s1
InChIKeyDMMVZBSNOVVWTM-NSHDSACASA-N
MW205.26 g/mol
LogP2.35
Rot. Bonds4

About 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid

2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid (PubChem CID 171220824) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
PubChem CID171220824
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
SMILESC=C(C)C[C@H](N)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,1,7,13H2,2H3,(H,14,15)/t11-/m0/s1
InChIKeyDMMVZBSNOVVWTM-NSHDSACASA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096
2-[(1S)-1,3-diaminopropyl]benzoic acid
CID 171220788
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
2-(1-amino-3-chloropropyl)benzoic acid
CID 24835038
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264
2-(1-amino-2-hydroxypropyl)benzoic acid
CID 55269220
1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 107985156
(1S)-1-(2-tert-butylsulfanylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171234529
2-[(1S)-1-amino-3-methylbut-3-enyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256207

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid (CID 171220824) is 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid is C=C(C)C[C@H](N)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid?
The InChIKey is DMMVZBSNOVVWTM-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,1,7,13H2,2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid?
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid is sourced from PubChem (CID 171220824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).