benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate

C23H26N2O4 — CID 5278774

IUPACbenzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-3-14-24-22(27)21(18-12-8-5-9-13-18)25-19(15-20(25)26)23(28)29-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3,(H,24,27)
InChIKeyITRGJDGWDLFSCE-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.99
Rot. Bonds9

About benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate

benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate (PubChem CID 5278774) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
PubChem CID5278774
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
SMILESCCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-3-14-24-22(27)21(18-12-8-5-9-13-18)25-19(15-20(25)26)23(28)29-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3,(H,24,27)
InChIKeyITRGJDGWDLFSCE-UHFFFAOYSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Reversin 121
CID 9939298
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
benzyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclohexylacetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate
CID 23644905
(S)-2-(2-Acetylamino-acetylamino)-succinic acid dibenzyl ester
CID 7322837
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
[(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-2-phenyl-propyl]-carbamic acid benzyl ester
CID 10047111
Acetic acid (2S,3S)-3-((S)-2-benzyloxycarbonylamino-3-phenyl-propionylamino)-4-oxo-azetidin-2-yl ester
CID 15547238
[(S)-1-((S)-7-Oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-2-phenyl-propyl]-carbamic acid benzyl ester
CID 15858812
[(S)-1-((2S,3S)-2-tert-Butoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395047
[(S)-1-((2S,3S)-2-Isobutoxy-4-oxo-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 18395048

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate (CID 5278774) is benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate is CCCCNC(=O)C(c1ccccc1)N1C(=O)CC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is ITRGJDGWDLFSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-3-14-24-22(27)21(18-12-8-5-9-13-18)25-19(15-20(25)26)23(28)29-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3,(H,24,27).
What are the key properties of benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate?
benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 5278774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).