3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid

C13H19NO3 — CID 171258564

IUPAC3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c([C@H](N)C(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-7-5-8(11(14)13(2,3)4)10(15)9(6-7)12(16)17/h5-6,11,15H,14H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyGSCNZGPPBGOSQE-NSHDSACASA-N
MW237.30 g/mol
LogP2.44
Rot. Bonds2

About 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid

3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid (PubChem CID 171258564) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
PubChem CID171258564
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c([C@H](N)C(C)(C)C)c1
InChIInChI=1S/C13H19NO3/c1-7-5-8(11(14)13(2,3)4)10(15)9(6-7)12(16)17/h5-6,11,15H,14H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyGSCNZGPPBGOSQE-NSHDSACASA-N
XLogP2.44
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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

3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
3-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-2-hydroxy-5-methylbenzoic acid;hydrochloride
CID 171258525
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
CID 3736139
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
2-hydroxy-5-methyl-3-(propan-2-yloxymethyl)benzoic acid
CID 20826059
2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-methylphenol
CID 131583246
2-(1-amino-2,2-dimethylpropyl)-5-methylphenol
CID 130043389
5-methyl-3-propan-2-ylphthalic acid
CID 121008576
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-hydroxy-5-methylbenzoic acid
CID 171258273
3-(1,2-dihydroxy-2-methylpropyl)-2-(hydroxymethyl)-5-methylbenzoic acid
CID 71162969

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid (CID 171258564) is 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)c([C@H](N)C(C)(C)C)c1.
What is the InChIKey of 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid?
The InChIKey is GSCNZGPPBGOSQE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-7-5-8(11(14)13(2,3)4)10(15)9(6-7)12(16)17/h5-6,11,15H,14H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid?
3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 171258564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).