(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid

C26H21NO6 — CID 1194304

IUPAC(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H21NO6/c28-24(27-22(26(30)31)13-17-7-3-1-4-8-17)16-32-19-11-12-20-21(18-9-5-2-6-10-18)15-25(29)33-23(20)14-19/h1-12,14-15,22H,13,16H2,(H,27,28)(H,30,31)/t22-/m0/s1
InChIKeyGUXSBJFILJLILM-QFIPXVFZSA-N
MW443.46 g/mol
LogP3.65
Rot. Bonds8

About (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid (PubChem CID 1194304) has the molecular formula C26H21NO6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
PubChem CID1194304
Molecular FormulaC26H21NO6
Molecular Weight443.46 g/mol
Exact Mass443.14
IUPAC Name(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
SMILESO=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H21NO6/c28-24(27-22(26(30)31)13-17-7-3-1-4-8-17)16-32-19-11-12-20-21(18-9-5-2-6-10-18)15-25(29)33-23(20)14-19/h1-12,14-15,22H,13,16H2,(H,27,28)(H,30,31)/t22-/m0/s1
InChIKeyGUXSBJFILJLILM-QFIPXVFZSA-N
XLogP3.65
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 3653095
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 73256858
N-(1,3-dioxoisoindol-2-yl)-2-(2-oxo-4-phenylchromen-7-yl)oxyacetamide
CID 155543658
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2R)-2-phenylpropyl]acetamide
CID 7996357
2-(2-oxo-4-phenylchromen-7-yl)oxy-N-[(2S)-2-phenylpropyl]acetamide
CID 7996359
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
(2S)-3-(1H-indol-3-yl)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoate
CID 6973504
(2S)-2-[[(2S)-2-acetamido-3-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanamide
CID 46895181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid (CID 1194304) is (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid is O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid?
The InChIKey is GUXSBJFILJLILM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21NO6/c28-24(27-22(26(30)31)13-17-7-3-1-4-8-17)16-32-19-11-12-20-21(18-9-5-2-6-10-18)15-25(29)33-23(20)14-19/h1-12,14-15,22H,13,16H2,(H,27,28)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid has a molecular weight of 443.46 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 1194304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).