(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid

C16H21NO3 — CID 56640854

IUPAC(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyTZUPDAUCPYKYRD-WBMJQRKESA-N
MW275.35 g/mol
LogP2.33
Rot. Bonds6

About (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid

(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 56640854) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
PubChem CID56640854
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid
SMILESCCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1
InChIKeyTZUPDAUCPYKYRD-WBMJQRKESA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid
CID 5459721
2-[(2-Benzyl-3-carboxypropanoyl)amino]-4-methylpentanoic acid
CID 12773716
3-Benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 53230825
(2S,3S)-1,2-dibenzyl-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 56642675
(2S,3S)-2-benzyl-1-[(4-fluorophenyl)methyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 56642676
(R)-3-Benzyl-N-((S)-1-carboxy-ethyl)-succinamic acid
CID 44318779
rac-(2R,3S)-1-((tert-butoxy)carbonyl)-3-phenylazetidine-2-carboxylic acid
CID 129387452
rel-1-(1,1-Dimethylethyl) (2R,3R)-3-phenyl-1,2-azetidinedicarboxylate
CID 156589262
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
Asp-Leu-Phe
CID 10200582
Ditert-butyl 2-benzyl-4-oxo-azetidine-1,2-dicarboxylate
CID 3009562

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid (CID 56640854) is (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid is CCCCN1C(=O)[C@@H](C)[C@@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is TZUPDAUCPYKYRD-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-10-17-14(18)12(2)16(17,15(19)20)11-13-8-6-5-7-9-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,19,20)/t12-,16+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid?
(2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-butyl-3-methyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 56640854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).