(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

C16H23NO4 — CID 10803655

IUPAC(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(C[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-15(2,3)21-13(18)9-11-5-7-12(8-6-11)10-16(4,17)14(19)20/h5-8H,9-10,17H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyJOCGOJYGTXHRPI-INIZCTEOSA-N
MW293.36 g/mol
LogP1.92
Rot. Bonds5

About (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 10803655) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
PubChem CID10803655
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(C[C@](C)(N)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-15(2,3)21-13(18)9-11-5-7-12(8-6-11)10-16(4,17)14(19)20/h5-8H,9-10,17H2,1-4H3,(H,19,20)/t16-/m0/s1
InChIKeyJOCGOJYGTXHRPI-INIZCTEOSA-N
XLogP1.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (CID 10803655) is (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is CC(C)(C)OC(=O)Cc1ccc(C[C@](C)(N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is JOCGOJYGTXHRPI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2,3)21-13(18)9-11-5-7-12(8-6-11)10-16(4,17)14(19)20/h5-8H,9-10,17H2,1-4H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 10803655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).