methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate

C27H27N3O6 — CID 167662925

IUPACmethyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate
SMILESC=C(C)c1ccc(C2=NOC(CC(=O)CC[C@H](NC(=O)c3nc4ccccc4o3)C(=O)OC)C2)cc1
InChIInChI=1S/C27H27N3O6/c1-16(2)17-8-10-18(11-9-17)23-15-20(36-30-23)14-19(31)12-13-22(27(33)34-3)28-25(32)26-29-21-6-4-5-7-24(21)35-26/h4-11,20,22H,1,12-15H2,2-3H3,(H,28,32)/t20?,22-/m0/s1
InChIKeyPLWNMSGNVLBZFK-IAXKEJLGSA-N
MW489.53 g/mol
LogP4.06
Rot. Bonds10

About methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate

methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate (PubChem CID 167662925) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate
PubChem CID167662925
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Namemethyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate
SMILESC=C(C)c1ccc(C2=NOC(CC(=O)CC[C@H](NC(=O)c3nc4ccccc4o3)C(=O)OC)C2)cc1
InChIInChI=1S/C27H27N3O6/c1-16(2)17-8-10-18(11-9-17)23-15-20(36-30-23)14-19(31)12-13-22(27(33)34-3)28-25(32)26-29-21-6-4-5-7-24(21)35-26/h4-11,20,22H,1,12-15H2,2-3H3,(H,28,32)/t20?,22-/m0/s1
InChIKeyPLWNMSGNVLBZFK-IAXKEJLGSA-N
XLogP4.06
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate?
The IUPAC name of methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate (CID 167662925) is methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate?
The canonical SMILES for methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate is C=C(C)c1ccc(C2=NOC(CC(=O)CC[C@H](NC(=O)c3nc4ccccc4o3)C(=O)OC)C2)cc1.
What is the InChIKey of methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate?
The InChIKey is PLWNMSGNVLBZFK-IAXKEJLGSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-16(2)17-8-10-18(11-9-17)23-15-20(36-30-23)14-19(31)12-13-22(27(33)34-3)28-25(32)26-29-21-6-4-5-7-24(21)35-26/h4-11,20,22H,1,12-15H2,2-3H3,(H,28,32)/t20?,22-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate?
methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate has a molecular weight of 489.53 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-benzoxazole-2-carbonylamino)-5-oxo-6-[3-(4-prop-1-en-2-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]hexanoate is sourced from PubChem (CID 167662925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).