(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid

C13H15NO5 — CID 139979888

IUPAC(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-19-12(17)8-10(7-11(15)16)14-13(18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1
InChIKeyLIDJKJUMGAHEJL-JTQLQIEISA-N
MW265.26 g/mol
LogP0.82
Rot. Bonds6

About (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid

(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid (PubChem CID 139979888) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
PubChem CID139979888
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)C[C@H](CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C13H15NO5/c1-19-12(17)8-10(7-11(15)16)14-13(18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1
InChIKeyLIDJKJUMGAHEJL-JTQLQIEISA-N
XLogP0.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-benzamido-4-methoxy-4-oxobutyl]-trimethylazanium chloride
CID 70361695
methyl 3-benzamidobutanoate
CID 10857046
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829
methyl (3S)-4-iodo-3-[(4-methoxybenzoyl)amino]butanoate
CID 25139376
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid (CID 139979888) is (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid is COC(=O)C[C@H](CC(=O)O)NC(=O)c1ccccc1.
What is the InChIKey of (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid?
The InChIKey is LIDJKJUMGAHEJL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-12(17)8-10(7-11(15)16)14-13(18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,18)(H,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid?
(3S)-3-benzamido-5-methoxy-5-oxopentanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzamido-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 139979888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).