(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

C14H19NO4 — CID 122198711

IUPAC(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15)10(12(16)17)9-7-5-4-6-8-9/h4-8,10-11H,15H2,1-3H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyDRCGRQRCYHOKIN-DTIOYNMSSA-N
MW265.31 g/mol
LogP1.52
Rot. Bonds4

About (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (PubChem CID 122198711) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
PubChem CID122198711
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](N)C(C(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15)10(12(16)17)9-7-5-4-6-8-9/h4-8,10-11H,15H2,1-3H3,(H,16,17)/t10?,11-/m0/s1
InChIKeyDRCGRQRCYHOKIN-DTIOYNMSSA-N
XLogP1.52
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 67538089
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
tert-butyl (2S)-2-amino-3-ethoxy-3-phenylpropanoate
CID 54159083
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
2-amino-3-(4-hydroxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 68676560
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
tert-butyl 2-benzhydryloxypropanoate
CID 19020212
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid (CID 122198711) is (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is CC(C)(C)OC(=O)[C@@H](N)C(C(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
The InChIKey is DRCGRQRCYHOKIN-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)11(15)10(12(16)17)9-7-5-4-6-8-9/h4-8,10-11H,15H2,1-3H3,(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid?
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 122198711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).