2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid

C16H23NO4 — CID 90933543

IUPAC2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid
SMILESCC(C)Cc1ccc(CC(=O)COCC(N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)7-12-3-5-13(6-4-12)8-14(18)9-21-10-15(17)16(19)20/h3-6,11,15H,7-10,17H2,1-2H3,(H,19,20)
InChIKeyARULQKYNEIYDNI-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.43
Rot. Bonds9

About 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid

2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid (PubChem CID 90933543) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid
PubChem CID90933543
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid
SMILESCC(C)Cc1ccc(CC(=O)COCC(N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)7-12-3-5-13(6-4-12)8-14(18)9-21-10-15(17)16(19)20/h3-6,11,15H,7-10,17H2,1-2H3,(H,19,20)
InChIKeyARULQKYNEIYDNI-UHFFFAOYSA-N
XLogP1.43
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
1-[2-(2-methylpropoxy)ethoxy]-3-phenylpropan-2-one
CID 106448309
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
chloromethyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 165349245
(2S)-2-amino-3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 67608123
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2R)-2-amino-3-(carboxymethoxy)propanoic acid
CID 87968783
(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
CID 169025021
methyl 2-[4-(2-methylpropyl)phenyl]acetate
CID 10987436
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid?
The IUPAC name of 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid (CID 90933543) is 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid is CC(C)Cc1ccc(CC(=O)COCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid?
The InChIKey is ARULQKYNEIYDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)7-12-3-5-13(6-4-12)8-14(18)9-21-10-15(17)16(19)20/h3-6,11,15H,7-10,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid?
2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[4-(2-methylpropyl)phenyl]-2-oxopropoxy]propanoic acid is sourced from PubChem (CID 90933543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).