3-methyl-2-(phenacylamino)butanoate

C13H16NO3- — CID 22284120

IUPAC3-methyl-2-(phenacylamino)butanoate
SMILESCC(C)C(NCC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-8-11(15)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/p-1
InChIKeySHFSZCVWTMTTOK-UHFFFAOYSA-M
MW234.27 g/mol
LogP0.23
Rot. Bonds6

About 3-methyl-2-(phenacylamino)butanoate

3-methyl-2-(phenacylamino)butanoate (PubChem CID 22284120) has the molecular formula C13H16NO3- and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-methyl-2-(phenacylamino)butanoate.

Molecular Properties

Compound Name3-methyl-2-(phenacylamino)butanoate
PubChem CID22284120
Molecular FormulaC13H16NO3-
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name3-methyl-2-(phenacylamino)butanoate
SMILESCC(C)C(NCC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-8-11(15)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/p-1
InChIKeySHFSZCVWTMTTOK-UHFFFAOYSA-M
XLogP0.23
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
2-[1-(4-methylphenyl)sulfonylethylamino]-1-phenylethanone
CID 59806297
3-methoxy-2-(phenacylamino)propanoic acid
CID 22284590
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
N-[[4-[2-(propan-2-ylamino)acetyl]phenyl]methyl]benzamide
CID 148634937
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2S)-2-(phenacylamino)pentanedioic acid
CID 151542302
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
silver 3-oxo-3-phenylpropanoate
CID 86633512
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(phenacylamino)butanoate?
The IUPAC name of 3-methyl-2-(phenacylamino)butanoate (CID 22284120) is 3-methyl-2-(phenacylamino)butanoate.
What is the SMILES notation for 3-methyl-2-(phenacylamino)butanoate?
The canonical SMILES for 3-methyl-2-(phenacylamino)butanoate is CC(C)C(NCC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of 3-methyl-2-(phenacylamino)butanoate?
The InChIKey is SHFSZCVWTMTTOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO3/c1-9(2)12(13(16)17)14-8-11(15)10-6-4-3-5-7-10/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/p-1.
What are the key properties of 3-methyl-2-(phenacylamino)butanoate?
3-methyl-2-(phenacylamino)butanoate has a molecular weight of 234.27 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(phenacylamino)butanoate is sourced from PubChem (CID 22284120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).