(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid

C12H13NO5 — CID 124500287

IUPAC(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-18-12(17)9(7-10(14)15)13-11(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyQKUIURWOJPUEOY-SECBINFHSA-N
MW251.24 g/mol
LogP0.43
Rot. Bonds5

About (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid

(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid (PubChem CID 124500287) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
PubChem CID124500287
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-18-12(17)9(7-10(14)15)13-11(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKeyQKUIURWOJPUEOY-SECBINFHSA-N
XLogP0.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
methyl (2S,4S)-2,4,5-tribenzamidopentanoate
CID 14566783
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
CID 162524147
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
methyl (2S)-2-benzamidopropanoate
CID 6364617
methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
CID 59187940
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid (CID 124500287) is (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid is COC(=O)[C@@H](CC(=O)O)NC(=O)c1ccccc1.
What is the InChIKey of (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid?
The InChIKey is QKUIURWOJPUEOY-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-12(17)9(7-10(14)15)13-11(16)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid?
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzamido-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 124500287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).