(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid

C29H26N2O8 — CID 24818054

IUPAC(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12
InChIInChI=1S/C29H26N2O8/c1-14-25(9-7-20-19-6-5-18(37-3)12-22(19)29(36)39-26(14)20)38-15(2)27(33)31-24(28(34)35)10-16-13-30-23-8-4-17(32)11-21(16)23/h4-9,11-13,15,24,30,32H,10H2,1-3H3,(H,31,33)(H,34,35)/t15?,24-/m0/s1
InChIKeyXNBXGCIVUNNXBI-YKHFMZSMSA-N
MW530.53 g/mol
LogP4.03
Rot. Bonds8

About (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid

(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (PubChem CID 24818054) has the molecular formula C29H26N2O8 and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
PubChem CID24818054
Molecular FormulaC29H26N2O8
Molecular Weight530.53 g/mol
Exact Mass530.17
IUPAC Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid
SMILESCOc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12
InChIInChI=1S/C29H26N2O8/c1-14-25(9-7-20-19-6-5-18(37-3)12-22(19)29(36)39-26(14)20)38-15(2)27(33)31-24(28(34)35)10-16-13-30-23-8-4-17(32)11-21(16)23/h4-9,11-13,15,24,30,32H,10H2,1-3H3,(H,31,33)(H,34,35)/t15?,24-/m0/s1
InChIKeyXNBXGCIVUNNXBI-YKHFMZSMSA-N
XLogP4.03
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid (CID 24818054) is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12.
What is the InChIKey of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
The InChIKey is XNBXGCIVUNNXBI-YKHFMZSMSA-N. The full InChI is InChI=1S/C29H26N2O8/c1-14-25(9-7-20-19-6-5-18(37-3)12-22(19)29(36)39-26(14)20)38-15(2)27(33)31-24(28(34)35)10-16-13-30-23-8-4-17(32)11-21(16)23/h4-9,11-13,15,24,30,32H,10H2,1-3H3,(H,31,33)(H,34,35)/t15?,24-/m0/s1.
What are the key properties of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid?
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid has a molecular weight of 530.53 g/mol, XLogP of 4.03, 8 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-[2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoylamino]propanoic acid is sourced from PubChem (CID 24818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).