2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid

C14H17NO5 — CID 12041995

IUPAC2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)O
InChIInChI=1S/C14H17NO5/c1-3-20-13(19)14(12(17)18,15-10(2)16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIUQUDZRFNPEIQI-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.75
Rot. Bonds6

About 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid

2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid (PubChem CID 12041995) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid
PubChem CID12041995
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)O
InChIInChI=1S/C14H17NO5/c1-3-20-13(19)14(12(17)18,15-10(2)16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIUQUDZRFNPEIQI-UHFFFAOYSA-N
XLogP0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl(acetylamino)(benzyl)propanedioate
CID 245812
N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine
CID 5702571
Acetyl-L-phenylalanine ethyl ester
CID 94229
Jomthonic Acid A
CID 59051357
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
2-(Ethoxycarbonyl)-5-oxo-3-phenylproline
CID 3738457
GSS(heptyl carbonyl)F-NH2
CID 9849592
Diethyl (acetylamino)(2,6-difluorobenzyl)malonate
CID 2207833
4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone
CID 98627
Diethyl acetamido(2-oxo-2-phenylethyl)propanedioate
CID 233989
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 6636171
alpha-Methyl-DL-phenylalanine, N-BOC protected
CID 10731350

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The IUPAC name of 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid (CID 12041995) is 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid is CCOC(=O)C(Cc1ccccc1)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid?
The InChIKey is IUQUDZRFNPEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-20-13(19)14(12(17)18,15-10(2)16)9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid?
2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-benzyl-3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 12041995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).