(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid

C13H17NO3 — CID 139971976

IUPAC(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-14(2)13(17)11(9-12(15)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyUCUVGOOCWYWRRN-LLVKDONJSA-N
MW235.28 g/mol
LogP1.41
Rot. Bonds5

About (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid

(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 139971976) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
PubChem CID139971976
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO3/c1-14(2)13(17)11(9-12(15)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyUCUVGOOCWYWRRN-LLVKDONJSA-N
XLogP1.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
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CID 67209556
3-benzyl-4-[[5-chloro-4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
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3-amino-N,N-dimethyl-4-phenylbutanamide
CID 70115085
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid (CID 139971976) is (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid is CN(C)C(=O)[C@@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid?
The InChIKey is UCUVGOOCWYWRRN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14(2)13(17)11(9-12(15)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid?
(3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 139971976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).