(2S)-2-benzyl-2-methoxycarbonylbutanoic acid

C13H16O4 — CID 45141431

IUPAC(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
SMILESCC[C@](Cc1ccccc1)(C(=O)O)C(=O)OC
InChIInChI=1S/C13H16O4/c1-3-13(11(14)15,12(16)17-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)/t13-/m0/s1
InChIKeyZDJBBVVVALYZNH-ZDUSSCGKSA-N
MW236.27 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-benzyl-2-methoxycarbonylbutanoic acid

(2S)-2-benzyl-2-methoxycarbonylbutanoic acid (PubChem CID 45141431) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-benzyl-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
PubChem CID45141431
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
SMILESCC[C@](Cc1ccccc1)(C(=O)O)C(=O)OC
InChIInChI=1S/C13H16O4/c1-3-13(11(14)15,12(16)17-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)/t13-/m0/s1
InChIKeyZDJBBVVVALYZNH-ZDUSSCGKSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2-(3-benzyl-2,4-dioxopentan-3-yl)oxycarbonyl-2-ethylbutanoic acid
CID 132557275
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
2-benzyl-2-ethyl-3-oxohexanoic acid
CID 154135206
2-ethoxycarbonyl-2-[(4-ethylphenyl)methyl]butanoic acid
CID 103974511
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-methoxycarbonylbutanoic acid?
The IUPAC name of (2S)-2-benzyl-2-methoxycarbonylbutanoic acid (CID 45141431) is (2S)-2-benzyl-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-methoxycarbonylbutanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-methoxycarbonylbutanoic acid is CC[C@](Cc1ccccc1)(C(=O)O)C(=O)OC.
What is the InChIKey of (2S)-2-benzyl-2-methoxycarbonylbutanoic acid?
The InChIKey is ZDJBBVVVALYZNH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-13(11(14)15,12(16)17-2)9-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)/t13-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-methoxycarbonylbutanoic acid?
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 45141431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).