(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide

C13H20N2O2 — CID 61164005

IUPAC(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)Cc1cccc(O)c1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15(3)8-10-5-4-6-11(16)7-10/h4-7,9,12,16H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyFIOVAXGKWLOBDS-LBPRGKRZSA-N
MW236.31 g/mol
LogP1.33
Rot. Bonds4

About (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 61164005) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide
PubChem CID61164005
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)Cc1cccc(O)c1
InChIInChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15(3)8-10-5-4-6-11(16)7-10/h4-7,9,12,16H,8,14H2,1-3H3/t12-/m0/s1
InChIKeyFIOVAXGKWLOBDS-LBPRGKRZSA-N
XLogP1.33
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164196
3-amino-N-[(3-hydroxyphenyl)methyl]-N,2-dimethylbutanamide
CID 113416227
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
N-[(3-hydroxyphenyl)methyl]-2-methoxy-N-methylpropanamide
CID 115589835
(2R)-2-amino-N,3-dimethyl-N-(naphthalen-2-ylmethyl)butanamide
CID 79013131
4-amino-5-[(3-hydroxyphenyl)methyl-methylamino]-5-oxopentanoic acid
CID 64890296
N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 61150384
2-(aminomethyl)-N-[(3-hydroxyphenyl)methyl]-N,4,4-trimethylpentanamide
CID 107471648
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2R)-2-amino-N-[[4-(dimethylamino)phenyl]methyl]-N,3-dimethylbutanamide
CID 79013489
N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 54874125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide (CID 61164005) is (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)Cc1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is FIOVAXGKWLOBDS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)12(14)13(17)15(3)8-10-5-4-6-11(16)7-10/h4-7,9,12,16H,8,14H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-hydroxyphenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 61164005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).