methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate

C13H18N2O4 — CID 82348721

IUPACmethyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(18)11(14)7-12(17)19-2/h3-6,11,13,18H,7,14H2,1-2H3,(H,15,16)
InChIKeyWFUMAYZJRXZICC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.57
Rot. Bonds5

About methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate

methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate (PubChem CID 82348721) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
PubChem CID82348721
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate
SMILESCOC(=O)CC(N)C(O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(18)11(14)7-12(17)19-2/h3-6,11,13,18H,7,14H2,1-2H3,(H,15,16)
InChIKeyWFUMAYZJRXZICC-UHFFFAOYSA-N
XLogP0.57
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-amino-4-hydroxy-4-(4-methoxyphenyl)butanoate
CID 82348360
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
methyl 3-amino-4-hydroxy-4-(4-propylphenyl)butanoate
CID 82349375
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
N-[4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]phenyl]acetamide
CID 171268646
N-[4-(3-chloro-1,2-dihydroxypropyl)phenyl]acetamide
CID 171862528
N-[4-(1-amino-2-fluoroethyl)phenyl]acetamide
CID 130059747
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
4-(4-acetamidophenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348713
(3S)-3-(4-acetamidophenyl)-3-hydroxypropanoic acid
CID 95997401
N-[4-[(1R)-1-amino-2-methylbutyl]phenyl]acetamide;hydrochloride
CID 171206638
N-[4-[(1R)-1-amino-2,2-dimethylpropyl]phenyl]acetamide
CID 131465093

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate?
The IUPAC name of methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate (CID 82348721) is methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate.
What is the SMILES notation for methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate?
The canonical SMILES for methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate is COC(=O)CC(N)C(O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate?
The InChIKey is WFUMAYZJRXZICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(16)15-10-5-3-9(4-6-10)13(18)11(14)7-12(17)19-2/h3-6,11,13,18H,7,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate?
methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate has a molecular weight of 266.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetamidophenyl)-3-amino-4-hydroxybutanoate is sourced from PubChem (CID 82348721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).