tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

C31H37N3O6 — CID 23806269

IUPACtert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C(=O)NNCc2cccc3ccccc23)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C31H37N3O6/c1-30(2,3)40-27(36)16-17-31(21-39-28(33-31)23-12-14-25(15-13-23)38-19-7-18-35)29(37)34-32-20-24-10-6-9-22-8-4-5-11-26(22)24/h4-6,8-15,32,35H,7,16-21H2,1-3H3,(H,34,37)/t31-/m0/s1
InChIKeyKCQZAGAQPCYWGD-HKBQPEDESA-N
MW547.65 g/mol
LogP4.06
Rot. Bonds12

About tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23806269) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23806269
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Nametert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CC[C@@]1(C(=O)NNCc2cccc3ccccc23)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C31H37N3O6/c1-30(2,3)40-27(36)16-17-31(21-39-28(33-31)23-12-14-25(15-13-23)38-19-7-18-35)29(37)34-32-20-24-10-6-9-22-8-4-5-11-26(22)24/h4-6,8-15,32,35H,7,16-21H2,1-3H3,(H,34,37)/t31-/m0/s1
InChIKeyKCQZAGAQPCYWGD-HKBQPEDESA-N
XLogP4.06
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4S)-4-[[(2,4-dimethoxyphenyl)methylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23891671
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777828
tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975878
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835572
tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835765
tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23748274
tert-butyl 3-[(4R)-4-[(2,5-difluorophenyl)methylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835152
tert-butyl 3-[(4R)-4-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835768
(4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23777170
(4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide
CID 23835173
(4S)-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947075
tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 23864016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23806269) is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NNCc2cccc3ccccc23)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is KCQZAGAQPCYWGD-HKBQPEDESA-N. The full InChI is InChI=1S/C31H37N3O6/c1-30(2,3)40-27(36)16-17-31(21-39-28(33-31)23-12-14-25(15-13-23)38-19-7-18-35)29(37)34-32-20-24-10-6-9-22-8-4-5-11-26(22)24/h4-6,8-15,32,35H,7,16-21H2,1-3H3,(H,34,37)/t31-/m0/s1.
What are the key properties of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 547.65 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23806269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).