(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride

C13H19ClN2O3 — CID 56673393

IUPAC(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-8(2)12(14)13(17)18-11-6-4-10(5-7-11)15-9(3)16;/h4-8,12H,14H2,1-3H3,(H,15,16);1H/t12-;/m0./s1
InChIKeyPVEOOMJCHIZCGX-YDALLXLXSA-N
MW286.76 g/mol
LogP1.96
Rot. Bonds4

About (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride

(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 56673393) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Name(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID56673393
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(=O)Nc1ccc(OC(=O)[C@@H](N)C(C)C)cc1.Cl
InChIInChI=1S/C13H18N2O3.ClH/c1-8(2)12(14)13(17)18-11-6-4-10(5-7-11)15-9(3)16;/h4-8,12H,14H2,1-3H3,(H,15,16);1H/t12-;/m0./s1
InChIKeyPVEOOMJCHIZCGX-YDALLXLXSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119280468
(4S)-5-(4-acetamidophenoxy)-4-amino-5-oxopentanoic acid
CID 10265651
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
CID 11022873
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
(4-acetamidophenyl) 2-(3-fluorophenoxy)propanoate
CID 47024197
N-[4-[(1S)-1-amino-2,2-dimethylpropyl]phenyl]acetamide;hydrochloride
CID 171241846
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-3-methylbutanamide
CID 79012217
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-methylphenoxy)propanoate
CID 53265852

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 56673393) is (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(=O)Nc1ccc(OC(=O)[C@@H](N)C(C)C)cc1.Cl.
What is the InChIKey of (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is PVEOOMJCHIZCGX-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c1-8(2)12(14)13(17)18-11-6-4-10(5-7-11)15-9(3)16;/h4-8,12H,14H2,1-3H3,(H,15,16);1H/t12-;/m0./s1.
What are the key properties of (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride?
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 56673393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).