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

C23H35N3O6 — CID 23777828

IUPACtert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
SMILESCCCNNC(=O)[C@]1(CCC(=O)OC(C)(C)C)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H35N3O6/c1-5-13-24-26-21(29)23(12-11-19(28)32-22(2,3)4)16-31-20(25-23)17-7-9-18(10-8-17)30-15-6-14-27/h7-10,24,27H,5-6,11-16H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyYNLVMJZQQDIGAO-QHCPKHFHSA-N
MW449.55 g/mol
LogP2.12
Rot. Bonds12

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

tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777828) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
PubChem CID23777828
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nametert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
SMILESCCCNNC(=O)[C@]1(CCC(=O)OC(C)(C)C)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H35N3O6/c1-5-13-24-26-21(29)23(12-11-19(28)32-22(2,3)4)16-31-20(25-23)17-7-9-18(10-8-17)30-15-6-14-27/h7-10,24,27H,5-6,11-16H2,1-4H3,(H,26,29)/t23-/m0/s1
InChIKeyYNLVMJZQQDIGAO-QHCPKHFHSA-N
XLogP2.12
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.12
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)-2-[4-(3-hydroxypropoxy)phenyl]-4-[[2-(4-methylphenyl)ethylamino]carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835572
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-[(naphthalen-1-ylmethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23806269
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-[(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-[2-(3,5-difluorophenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23835768
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
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-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23748274
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777169
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891659

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23777828) is tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is CCCNNC(=O)[C@]1(CCC(=O)OC(C)(C)C)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?
The InChIKey is YNLVMJZQQDIGAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H35N3O6/c1-5-13-24-26-21(29)23(12-11-19(28)32-22(2,3)4)16-31-20(25-23)17-7-9-18(10-8-17)30-15-6-14-27/h7-10,24,27H,5-6,11-16H2,1-4H3,(H,26,29)/t23-/m0/s1.
What are the key properties of tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?
tert-butyl 3-[(4S)-2-[4-(3-hydroxypropoxy)phenyl]-4-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 449.55 g/mol, XLogP of 2.12, 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-(propylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).