(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H28N2O7 — CID 98587292

IUPAC(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H]1C=Nc2ccccc21)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-19,25H,15H2,1-3H3,(H,33,36)/t19-,25-/m0/s1
InChIKeyMPBSZLNVYTYDIO-DFBJGRDBSA-N
MW540.57 g/mol
LogP6.27
Rot. Bonds7

About (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 98587292) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID98587292
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Name(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H]1C=Nc2ccccc21)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1
InChIInChI=1S/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-19,25H,15H2,1-3H3,(H,33,36)/t19-,25-/m0/s1
InChIKeyMPBSZLNVYTYDIO-DFBJGRDBSA-N
XLogP6.27
TPSA116.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3-phenoxychromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3841465
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(4-nitrophenoxy)-4-oxochromen-7-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 21204112
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 1287018
(4-oxo-3-phenoxychromen-7-yl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6578579
[3-(4-fluorophenyl)-4-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 3719095
tert-butyl (4R)-5-[[(2R)-1-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 44662630
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3842322
2-(4-oxo-3-phenoxychromen-7-yl)oxy-2-phenylacetic acid
CID 20994413
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 3837776
methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2017265
[3-(4-nitrophenyl)-4-oxochromen-7-yl] 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3819689

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 98587292) is (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H]1C=Nc2ccccc21)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1.
What is the InChIKey of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MPBSZLNVYTYDIO-DFBJGRDBSA-N. The full InChI is InChI=1S/C31H28N2O7/c1-31(2,3)40-30(36)33-25(15-19-17-32-24-12-8-7-11-22(19)24)29(35)39-21-13-14-23-26(16-21)37-18-27(28(23)34)38-20-9-5-4-6-10-20/h4-14,16-19,25H,15H2,1-3H3,(H,33,36)/t19-,25-/m0/s1.
What are the key properties of (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 540.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenoxychromen-7-yl) (2S)-3-[(3R)-3H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 98587292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).