3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid

C48H52N6O11 — CID 160711986

About 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid

3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid (PubChem CID 160711986) has the molecular formula C48H52N6O11 and a molecular weight of 888.98 g/mol. Its IUPAC name is 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid
• PubChem CID: 160711986
• Molecular Formula: C48H52N6O11
• Molecular Weight: 888.98 g/mol
• Exact Mass: 888.37
• IUPAC Name: 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid
• SMILES: Cc1cc(N)ccc1-c1cnco1.Cc1cc(NC(=O)Cc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.O=C(O)Cc1cccc(CNC(=O)O[C@H]2CCOC2)c1
• InChI: InChI=1S/C24H25N3O5.C14H17NO5.C10H10N2O/c1-16-9-19(5-6-21(16)22-13-25-15-31-22)27-23(28)11-17-3-2-4-18(10-17)12-26-24(29)32-20-7-8-30-14-20;16-13(17)7-10-2-1-3-11(6-10)8-15-14(18)20-12-4-5-19-9-12;1-7-4-8(11)2-3-9(7)10-5-12-6-13-10/h2-6,9-10,13,15,20H,7-8,11-12,14H2,1H3,(H,26,29)(H,27,28);1-3,6,12H,4-5,7-9H2,(H,15,18)(H,16,17);2-6H,11H2,1H3/t20-;12-;/m00./s1
• InChIKey: RRZCHEVIUKTTNQ-DSHWMIDTSA-N
• XLogP: 7.41
• TPSA: 239.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.98
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid?

The IUPAC name of 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid (CID 160711986) is 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid.

What is the SMILES notation for 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid?

The canonical SMILES for 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid is Cc1cc(N)ccc1-c1cnco1.Cc1cc(NC(=O)Cc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.O=C(O)Cc1cccc(CNC(=O)O[C@H]2CCOC2)c1.

What is the InChIKey of 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid?

The InChIKey is RRZCHEVIUKTTNQ-DSHWMIDTSA-N. The full InChI is InChI=1S/C24H25N3O5.C14H17NO5.C10H10N2O/c1-16-9-19(5-6-21(16)22-13-25-15-31-22)27-23(28)11-17-3-2-4-18(10-17)12-26-24(29)32-20-7-8-30-14-20;16-13(17)7-10-2-1-3-11(6-10)8-15-14(18)20-12-4-5-19-9-12;1-7-4-8(11)2-3-9(7)10-5-12-6-13-10/h2-6,9-10,13,15,20H,7-8,11-12,14H2,1H3,(H,26,29)(H,27,28);1-3,6,12H,4-5,7-9H2,(H,15,18)(H,16,17);2-6H,11H2,1H3/t20-;12-;/m00./s1.

What are the key properties of 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid?

3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid has a molecular weight of 888.98 g/mol, XLogP of 7.41, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-(1,3-oxazol-5-yl)aniline;[(3S)-oxolan-3-yl] N-[[3-[2-[3-methyl-4-(1,3-oxazol-5-yl)anilino]-2-oxoethyl]phenyl]methyl]carbamate;2-[3-[[[(3S)-oxolan-3-yl]oxycarbonylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 160711986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).