tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate

C24H25NO6 — CID 88856641

IUPACtert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate
SMILESCc1cccc(-c2cccc3c(O)c(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c(=O)oc23)c1
InChIInChI=1S/C24H25NO6/c1-13-8-6-9-15(12-13)16-10-7-11-17-19(26)18(23(29)30-20(16)17)21(27)25-14(2)22(28)31-24(3,4)5/h6-12,14,26H,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyQRQRWKTVMNJOLZ-AWEZNQCLSA-N
MW423.47 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate (PubChem CID 88856641) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate
PubChem CID88856641
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Nametert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate
SMILESCc1cccc(-c2cccc3c(O)c(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c(=O)oc23)c1
InChIInChI=1S/C24H25NO6/c1-13-8-6-9-15(12-13)16-10-7-11-17-19(26)18(23(29)30-20(16)17)21(27)25-14(2)22(28)31-24(3,4)5/h6-12,14,26H,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyQRQRWKTVMNJOLZ-AWEZNQCLSA-N
XLogP3.93
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate (CID 88856641) is tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate is Cc1cccc(-c2cccc3c(O)c(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c(=O)oc23)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate?
The InChIKey is QRQRWKTVMNJOLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25NO6/c1-13-8-6-9-15(12-13)16-10-7-11-17-19(26)18(23(29)30-20(16)17)21(27)25-14(2)22(28)31-24(3,4)5/h6-12,14,26H,1-5H3,(H,25,27)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 88856641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).