hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

C23H29NO5 — CID 56845477

IUPAChexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-2-3-4-8-15-28-22(26)21(16-18-11-13-20(25)14-12-18)24-23(27)29-17-19-9-6-5-7-10-19/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyPCOWLSVYNCFHMS-OAQYLSRUSA-N
MW399.49 g/mol
LogP4.35
Rot. Bonds11

About hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate

hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 56845477) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namehexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID56845477
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namehexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H29NO5/c1-2-3-4-8-15-28-22(26)21(16-18-11-13-20(25)14-12-18)24-23(27)29-17-19-9-6-5-7-10-19/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,27)/t21-/m1/s1
InChIKeyPCOWLSVYNCFHMS-OAQYLSRUSA-N
XLogP4.35
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
benzyl (2S)-2-(decanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 6709913
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 71336673
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524

Frequently Asked Questions

What is the IUPAC name of hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 56845477) is hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is PCOWLSVYNCFHMS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29NO5/c1-2-3-4-8-15-28-22(26)21(16-18-11-13-20(25)14-12-18)24-23(27)29-17-19-9-6-5-7-10-19/h5-7,9-14,21,25H,2-4,8,15-17H2,1H3,(H,24,27)/t21-/m1/s1.
What are the key properties of hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate?
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 56845477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).