2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid

C22H20N2O7 — CID 42235109

IUPAC2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C22H20N2O7/c1-13(22(29)24-11-19(25)23-12-20(26)27)30-15-7-8-16-17(14-5-3-2-4-6-14)10-21(28)31-18(16)9-15/h2-10,13H,11-12H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t13-/m1/s1
InChIKeyXYHGBQOWOKTEFX-CYBMUJFWSA-N
MW424.41 g/mol
LogP1.54
Rot. Bonds8

About 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid (PubChem CID 42235109) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
PubChem CID42235109
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C22H20N2O7/c1-13(22(29)24-11-19(25)23-12-20(26)27)30-15-7-8-16-17(14-5-3-2-4-6-14)10-21(28)31-18(16)9-15/h2-10,13H,11-12H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t13-/m1/s1
InChIKeyXYHGBQOWOKTEFX-CYBMUJFWSA-N
XLogP1.54
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetic acid
CID 728602
4-[[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 982177
(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7070060
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2S)-N-(2-morpholin-4-ium-4-ylethyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7633293
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid (CID 42235109) is 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid is C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is XYHGBQOWOKTEFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-13(22(29)24-11-19(25)23-12-20(26)27)30-15-7-8-16-17(14-5-3-2-4-6-14)10-21(28)31-18(16)9-15/h2-10,13H,11-12H2,1H3,(H,23,25)(H,24,29)(H,26,27)/t13-/m1/s1.
What are the key properties of 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 424.41 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 42235109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).