2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

C14H20ClNO5 — CID 171254839

IUPAC2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl
InChIInChI=1S/C14H19NO5.ClH/c1-7-5-6-8(12(17)18)9(10(7)16)11(15)14(2,3)13(19)20-4;/h5-6,11,16H,15H2,1-4H3,(H,17,18);1H/t11-;/m1./s1
InChIKeyKMHWAEQTZXRUNQ-RFVHGSKJSA-N
MW317.77 g/mol
LogP2.02
Rot. Bonds4

About 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride

2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (PubChem CID 171254839) has the molecular formula C14H20ClNO5 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
PubChem CID171254839
Molecular FormulaC14H20ClNO5
Molecular Weight317.77 g/mol
Exact Mass317.10
IUPAC Name2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl
InChIInChI=1S/C14H19NO5.ClH/c1-7-5-6-8(12(17)18)9(10(7)16)11(15)14(2,3)13(19)20-4;/h5-6,11,16H,15H2,1-4H3,(H,17,18);1H/t11-;/m1./s1
InChIKeyKMHWAEQTZXRUNQ-RFVHGSKJSA-N
XLogP2.02
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
2-[(1R)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride
CID 171254841
methyl (3S)-3-amino-3-(2,6-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247825
2-[(1R)-1-amino-3-methoxy-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid
CID 171258179
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
CID 171239059
5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
CID 171243556
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-5-fluoro-2-hydroxybenzoic acid;hydrochloride
CID 171258464
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-3-(2,3-dihydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239936
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride (CID 171254839) is 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1c(C(=O)O)ccc(C)c1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
The InChIKey is KMHWAEQTZXRUNQ-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H19NO5.ClH/c1-7-5-6-8(12(17)18)9(10(7)16)11(15)14(2,3)13(19)20-4;/h5-6,11,16H,15H2,1-4H3,(H,17,18);1H/t11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride?
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride has a molecular weight of 317.77 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-3-hydroxy-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 171254839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).