(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid

C16H23NO4 — CID 7037672

IUPAC(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc([C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H2,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNMYZRMRBBLRBOE-AWEZNQCLSA-N
MW293.36 g/mol
LogP2.69
Rot. Bonds10

About (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid

(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid (PubChem CID 7037672) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
PubChem CID7037672
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc([C@H](CC(N)=O)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H2,17,18)(H,19,20)/t14-/m0/s1
InChIKeyNMYZRMRBBLRBOE-AWEZNQCLSA-N
XLogP2.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-amino-2-(4-butoxyphenyl)propanoic acid
CID 125032808
1,5-dibromo-2,4-bis(4-octoxyphenyl)pentan-3-one
CID 150375508
2-(4-butoxyphenyl)pentanediamide
CID 20546483
(2R)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466729
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
(2S)-2-(4-butoxyphenyl)-3-dimethylphosphorylpropanoic acid
CID 125466727
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
2-[[2-amino-1-(4-hexoxyphenyl)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
CID 18785288
bis(4-octoxyphenyl)methanol
CID 139262063
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid (CID 7037672) is (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid is CCCCCCOc1ccc([C@H](CC(N)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid?
The InChIKey is NMYZRMRBBLRBOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(16(19)20)11-15(17)18/h6-9,14H,2-5,10-11H2,1H3,(H2,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid?
(2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-(4-hexoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 7037672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).