[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

C19H19N3O6 — CID 8887314

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c1-12-8-9-14(10-16(12)22(26)27)17(23)11-28-18(24)13(2)20-19(25)21-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyPOIATCZVSYMUSC-ZDUSSCGKSA-N
MW385.38 g/mol
LogP2.84
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8887314) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8887314
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c1-12-8-9-14(10-16(12)22(26)27)17(23)11-28-18(24)13(2)20-19(25)21-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyPOIATCZVSYMUSC-ZDUSSCGKSA-N
XLogP2.84
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate 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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887138
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887318
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887652

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8887314) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is Cc1ccc(C(=O)COC(=O)[C@H](C)NC(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is POIATCZVSYMUSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-12-8-9-14(10-16(12)22(26)27)17(23)11-28-18(24)13(2)20-19(25)21-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3,(H2,20,21,25)/t13-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 385.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8887314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).