(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate

C13H17NO4 — CID 126796604

IUPAC(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate
SMILESCC(OC(=O)C(O)C(C)c1ccccc1)C(N)=O
InChIInChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(15)13(17)18-9(2)12(14)16/h3-9,11,15H,1-2H3,(H2,14,16)
InChIKeyCYCAVHSQBHOIGN-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.57
Rot. Bonds5

About (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate

(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate (PubChem CID 126796604) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate
PubChem CID126796604
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate
SMILESCC(OC(=O)C(O)C(C)c1ccccc1)C(N)=O
InChIInChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(15)13(17)18-9(2)12(14)16/h3-9,11,15H,1-2H3,(H2,14,16)
InChIKeyCYCAVHSQBHOIGN-UHFFFAOYSA-N
XLogP0.57
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
(3R)-2-methyl-3-phenylbutanamide
CID 140836270
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
propan-2-yl (2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
2-[(2-hydroxy-2-phenylacetyl)amino]-3-methylpentanamide
CID 110879934
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
(1S)-1-amino-2-phenylpropan-1-ol
CID 130442875
2-phenyl-2-sulfanylacetamide
CID 19419425

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate (CID 126796604) is (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate is CC(OC(=O)C(O)C(C)c1ccccc1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate?
The InChIKey is CYCAVHSQBHOIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(10-6-4-3-5-7-10)11(15)13(17)18-9(2)12(14)16/h3-9,11,15H,1-2H3,(H2,14,16).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate?
(1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate has a molecular weight of 251.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 126796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).