(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid

C30H26N2O8 — CID 95374185

IUPAC(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc3ccc(O[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)cc3oc2=O)cc1
InChIInChI=1S/C30H26N2O8/c1-16(28(34)32-26(29(35)36)12-19-15-31-25-10-6-20(33)13-23(19)25)39-22-9-5-18-11-24(30(37)40-27(18)14-22)17-3-7-21(38-2)8-4-17/h3-11,13-16,26,31,33H,12H2,1-2H3,(H,32,34)(H,35,36)/t16-,26+/m1/s1
InChIKeyBOCBRLLDLHHWBP-DXPJPUQTSA-N
MW542.54 g/mol
LogP4.23
Rot. Bonds9

About (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid

(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid (PubChem CID 95374185) has the molecular formula C30H26N2O8 and a molecular weight of 542.54 g/mol. Its IUPAC name is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
PubChem CID95374185
Molecular FormulaC30H26N2O8
Molecular Weight542.54 g/mol
Exact Mass542.17
IUPAC Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc3ccc(O[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)cc3oc2=O)cc1
InChIInChI=1S/C30H26N2O8/c1-16(28(34)32-26(29(35)36)12-19-15-31-25-10-6-20(33)13-23(19)25)39-22-9-5-18-11-24(30(37)40-27(18)14-22)17-3-7-21(38-2)8-4-17/h3-11,13-16,26,31,33H,12H2,1-2H3,(H,32,34)(H,35,36)/t16-,26+/m1/s1
InChIKeyBOCBRLLDLHHWBP-DXPJPUQTSA-N
XLogP4.23
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-hydroxy-1H-indol-3-yl)-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
CID 4834479
(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
3-(5-hydroxy-1H-indol-3-yl)-2-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 4836271
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
(2S)-2-[[(2S)-2-acetamido-3-(5-hydroxy-1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10216569
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 6216930
3-(5-hydroxy-1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]propanoic acid
CID 58677416
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4835692
3-(5-hydroxy-1H-indol-3-yl)-N,2-dimethylpropanamide
CID 166672970
2-hydrazinyl-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 11218575
methyl 3-(5-hydroxy-1H-indol-3-yl)-2-methylpropanoate
CID 66819072
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid (CID 95374185) is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid is COc1ccc(-c2cc3ccc(O[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)cc3oc2=O)cc1.
What is the InChIKey of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid?
The InChIKey is BOCBRLLDLHHWBP-DXPJPUQTSA-N. The full InChI is InChI=1S/C30H26N2O8/c1-16(28(34)32-26(29(35)36)12-19-15-31-25-10-6-20(33)13-23(19)25)39-22-9-5-18-11-24(30(37)40-27(18)14-22)17-3-7-21(38-2)8-4-17/h3-11,13-16,26,31,33H,12H2,1-2H3,(H,32,34)(H,35,36)/t16-,26+/m1/s1.
What are the key properties of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid?
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid has a molecular weight of 542.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[[(2R)-2-[3-(4-methoxyphenyl)-2-oxochromen-7-yl]oxypropanoyl]amino]propanoic acid is sourced from PubChem (CID 95374185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).