[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C19H25N3O5 — CID 42903365

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)C(NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C19H25N3O5/c1-5-10-20-19(26)21-15(23)11-27-18(25)16(12(2)3)22-17(24)14-9-7-6-8-13(14)4/h5-9,12,16H,1,10-11H2,2-4H3,(H,22,24)(H2,20,21,23,26)
InChIKeyWDNPSRYOKQIZFA-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.30
Rot. Bonds8

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 42903365) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID42903365
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESC=CCNC(=O)NC(=O)COC(=O)C(NC(=O)c1ccccc1C)C(C)C
InChIInChI=1S/C19H25N3O5/c1-5-10-20-19(26)21-15(23)11-27-18(25)16(12(2)3)22-17(24)14-9-7-6-8-13(14)4/h5-9,12,16H,1,10-11H2,2-4H3,(H,22,24)(H2,20,21,23,26)
InChIKeyWDNPSRYOKQIZFA-UHFFFAOYSA-N
XLogP1.30
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531932
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55927047
ethyl 3-methyl-2-(prop-2-enylcarbamoylamino)butanoate
CID 74225357
[2-oxo-2-(propylcarbamoylamino)ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617061

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 42903365) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate is C=CCNC(=O)NC(=O)COC(=O)C(NC(=O)c1ccccc1C)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is WDNPSRYOKQIZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-5-10-20-19(26)21-15(23)11-27-18(25)16(12(2)3)22-17(24)14-9-7-6-8-13(14)4/h5-9,12,16H,1,10-11H2,2-4H3,(H,22,24)(H2,20,21,23,26).
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 375.43 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 42903365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).