(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid

C30H21NO8 — CID 176938151

IUPAC(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C30H21NO8/c32-18-7-10-22-25(14-18)38-26-15-19(33)8-11-23(26)30(22)21-9-6-17(13-20(21)29(37)39-30)27(34)31-24(28(35)36)12-16-4-2-1-3-5-16/h1-11,13-15,24,32-33H,12H2,(H,31,34)(H,35,36)/t24-/m0/s1
InChIKeySTAIHMLUECOEFU-DEOSSOPVSA-N
MW523.50 g/mol
LogP4.09
Rot. Bonds5

About (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid

(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 176938151) has the molecular formula C30H21NO8 and a molecular weight of 523.50 g/mol. Its IUPAC name is (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID176938151
Molecular FormulaC30H21NO8
Molecular Weight523.50 g/mol
Exact Mass523.13
IUPAC Name(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C30H21NO8/c32-18-7-10-22-25(14-18)38-26-15-19(33)8-11-23(26)30(22)21-9-6-17(13-20(21)29(37)39-30)27(34)31-24(28(35)36)12-16-4-2-1-3-5-16/h1-11,13-15,24,32-33H,12H2,(H,31,34)(H,35,36)/t24-/m0/s1
InChIKeySTAIHMLUECOEFU-DEOSSOPVSA-N
XLogP4.09
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid
CID 157147505
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
CID 88883607
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
2-amino-3-sulfanylpropanoic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87319479
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3',6'-dihydroxy-6-(iodomethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154704217
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
3',6'-dihydroxy-3-oxo-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide
CID 131952964
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid (CID 176938151) is (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is STAIHMLUECOEFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H21NO8/c32-18-7-10-22-25(14-18)38-26-15-19(33)8-11-23(26)30(22)21-9-6-17(13-20(21)29(37)39-30)27(34)31-24(28(35)36)12-16-4-2-1-3-5-16/h1-11,13-15,24,32-33H,12H2,(H,31,34)(H,35,36)/t24-/m0/s1.
What are the key properties of (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 523.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 176938151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).