2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C21H21N3O6 — CID 17313268

IUPAC2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)C(=O)NCCOC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H21N3O6/c1-14-6-8-15(9-7-14)23-20(27)19(26)22-11-13-29-18(25)10-12-24-16-4-2-3-5-17(16)30-21(24)28/h2-9H,10-13H2,1H3,(H,22,26)(H,23,27)
InChIKeySBEKRPGVTSPINP-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.59
Rot. Bonds7

About 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 17313268) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID17313268
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(NC(=O)C(=O)NCCOC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C21H21N3O6/c1-14-6-8-15(9-7-14)23-20(27)19(26)22-11-13-29-18(25)10-12-24-16-4-2-3-5-17(16)30-21(24)28/h2-9H,10-13H2,1H3,(H,22,26)(H,23,27)
InChIKeySBEKRPGVTSPINP-UHFFFAOYSA-N
XLogP1.59
TPSA119.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 20981791
N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide
CID 5302171
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8646040
(4-acetamidophenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27845460
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
[4-(phenylcarbamoyl)phenyl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728157
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 17313268) is 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(NC(=O)C(=O)NCCOC(=O)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is SBEKRPGVTSPINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-14-6-8-15(9-7-14)23-20(27)19(26)22-11-13-29-18(25)10-12-24-16-4-2-3-5-17(16)30-21(24)28/h2-9H,10-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 411.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 17313268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).