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

C15H21NO4 — CID 168721470

IUPAC(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)9-11-6-4-5-10(7-11)8-12(16)14(18)19/h4-7,12H,8-9,16H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyWUYFIBLRSGHVHZ-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.53
Rot. Bonds5

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

(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 168721470) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
PubChem CID168721470
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(C[C@H](N)C(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)9-11-6-4-5-10(7-11)8-12(16)14(18)19/h4-7,12H,8-9,16H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyWUYFIBLRSGHVHZ-LBPRGKRZSA-N
XLogP1.53
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
CID 175149415
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
tert-butyl 2-[3-(2-acetamido-3-oxobutyl)phenoxy]acetate;tert-butyl 2-[3-(2-amino-3-oxobutyl)phenoxy]acetate
CID 162234962
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (CID 168721470) is (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is CC(C)(C)OC(=O)Cc1cccc(C[C@H](N)C(=O)O)c1.
What is the InChIKey of (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is WUYFIBLRSGHVHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-13(17)9-11-6-4-5-10(7-11)8-12(16)14(18)19/h4-7,12H,8-9,16H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 168721470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).