[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate

C16H21N3O5 — CID 95788326

IUPAC[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H21N3O5/c1-3-18-16(23)19-15(22)10(2)24-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9,17H2,1-2H3,(H2,18,19,22,23)/t10-/m0/s1
InChIKeyCQTLGBDJKPNMIY-JTQLQIEISA-N
MW335.36 g/mol
LogP1.01
Rot. Bonds7

About [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate

[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate (PubChem CID 95788326) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
PubChem CID95788326
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate
SMILESCCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(N)cc1
InChIInChI=1S/C16H21N3O5/c1-3-18-16(23)19-15(22)10(2)24-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9,17H2,1-2H3,(H2,18,19,22,23)/t10-/m0/s1
InChIKeyCQTLGBDJKPNMIY-JTQLQIEISA-N
XLogP1.01
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521344
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2478975
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750869
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570202
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 8740916
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750970
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 46789085
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 55320290
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 8957417
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128547
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate (CID 95788326) is [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate is CCNC(=O)NC(=O)[C@H](C)OC(=O)CCC(=O)c1ccc(N)cc1.
What is the InChIKey of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate?
The InChIKey is CQTLGBDJKPNMIY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-18-16(23)19-15(22)10(2)24-14(21)9-8-13(20)11-4-6-12(17)7-5-11/h4-7,10H,3,8-9,17H2,1-2H3,(H2,18,19,22,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate?
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate has a molecular weight of 335.36 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-aminophenyl)-4-oxobutanoate is sourced from PubChem (CID 95788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).