2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

C20H21N3O5 — CID 150653489

IUPAC2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)c(N)c1
InChIInChI=1S/C20H21N3O5/c1-2-27-20(26)13-6-7-17(16(21)9-13)22-14-5-3-4-12(8-14)18-10-15(28-23-18)11-19(24)25/h3-9,15,22H,2,10-11,21H2,1H3,(H,24,25)
InChIKeyJCJJXXRSIMJUMQ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.16
Rot. Bonds7

About 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 150653489) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID150653489
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESCCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)c(N)c1
InChIInChI=1S/C20H21N3O5/c1-2-27-20(26)13-6-7-17(16(21)9-13)22-14-5-3-4-12(8-14)18-10-15(28-23-18)11-19(24)25/h3-9,15,22H,2,10-11,21H2,1H3,(H,24,25)
InChIKeyJCJJXXRSIMJUMQ-UHFFFAOYSA-N
XLogP3.16
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(4-ethoxycarbonyl-3-nitroanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 154483445
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
CID 42790505
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(3,5-difluoroanilino)benzoate
CID 61306739
ethyl 3-(2-amino-4-isocyanoanilino)benzoate
CID 59419818
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 7418919
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
ethyl 3-amino-4-(benzylamino)benzoate
CID 56828473
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 150653489) is 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is CCOC(=O)c1ccc(Nc2cccc(C3=NOC(CC(=O)O)C3)c2)c(N)c1.
What is the InChIKey of 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is JCJJXXRSIMJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-27-20(26)13-6-7-17(16(21)9-13)22-14-5-3-4-12(8-14)18-10-15(28-23-18)11-19(24)25/h3-9,15,22H,2,10-11,21H2,1H3,(H,24,25).
What are the key properties of 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 383.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 150653489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).