(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide

C13H20N2O2 — CID 61153949

IUPAC(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1cccc(O)c1
InChIInChI=1S/C13H20N2O2/c1-8(2)12(14)13(17)15-9(3)10-5-4-6-11(16)7-10/h4-9,12,16H,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyWTOHSJNUPMBXOK-ACGXKRRESA-N
MW236.31 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide

(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 61153949) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
PubChem CID61153949
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide
SMILESCC(NC(=O)[C@@H](N)C(C)C)c1cccc(O)c1
InChIInChI=1S/C13H20N2O2/c1-8(2)12(14)13(17)15-9(3)10-5-4-6-11(16)7-10/h4-9,12,16H,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1
InChIKeyWTOHSJNUPMBXOK-ACGXKRRESA-N
XLogP1.55
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 113353325
2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 76893024
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 79025425
[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 130686101
3-amino-N-[1-(3-hydroxyphenyl)ethyl]butanamide
CID 60837485
(2S)-2-amino-N-[1-(4-tert-butylphenyl)ethyl]-3-methylbutanamide
CID 61155319
(2R)-2-amino-3-methyl-N-[1-(4-methylphenyl)ethyl]butanamide
CID 79012258
(2R)-2-amino-3-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 81357169
2-amino-3-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 81356918
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
(2R)-2-amino-3-methyl-N-[(1R)-1-pyridin-4-ylethyl]butanamide
CID 81410169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide (CID 61153949) is (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide is CC(NC(=O)[C@@H](N)C(C)C)c1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide?
The InChIKey is WTOHSJNUPMBXOK-ACGXKRRESA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)12(14)13(17)15-9(3)10-5-4-6-11(16)7-10/h4-9,12,16H,14H2,1-3H3,(H,15,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide?
(2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 236.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-hydroxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 61153949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).