2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid

C13H19NO3 — CID 171258221

IUPAC2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c([C@H](N)CC(C)C)c1O
InChIInChI=1S/C13H19NO3/c1-7(2)6-10(14)11-9(13(16)17)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeySZEPWSJIWXJZIB-SNVBAGLBSA-N
MW237.30 g/mol
LogP2.44
Rot. Bonds4

About 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid

2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid (PubChem CID 171258221) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
PubChem CID171258221
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c([C@H](N)CC(C)C)c1O
InChIInChI=1S/C13H19NO3/c1-7(2)6-10(14)11-9(13(16)17)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3,(H,16,17)/t10-/m1/s1
InChIKeySZEPWSJIWXJZIB-SNVBAGLBSA-N
XLogP2.44
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171258673
2-[(S)-amino(cyclobutyl)methyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254855
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
2-[(1R)-1-amino-3-methylbutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256902
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254839
3-hydroxy-4-methylphthalic acid
CID 139814560
3-[(1S)-1-amino-3-methylbutyl]-4-hydroxycyclobut-3-ene-1,2-dione
CID 102244081
2-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513881

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid?
The IUPAC name of 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid (CID 171258221) is 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid is Cc1ccc(C(=O)O)c([C@H](N)CC(C)C)c1O.
What is the InChIKey of 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid?
The InChIKey is SZEPWSJIWXJZIB-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(2)6-10(14)11-9(13(16)17)5-4-8(3)12(11)15/h4-5,7,10,15H,6,14H2,1-3H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid?
2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methylbutyl]-3-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 171258221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).