(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid

C23H23NO6 — CID 75490946

IUPAC(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C23H23NO6/c1-13(2)21(23(27)28)24-22(26)14(3)29-16-9-10-17-18(15-7-5-4-6-8-15)12-20(25)30-19(17)11-16/h4-14,21H,1-3H3,(H,24,26)(H,27,28)/t14?,21-/m1/s1
InChIKeyDFGVBCRALAMJNR-OKKPIIHCSA-N
MW409.44 g/mol
LogP3.45
Rot. Bonds7

About (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid

(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid (PubChem CID 75490946) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
PubChem CID75490946
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
SMILESCC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C23H23NO6/c1-13(2)21(23(27)28)24-22(26)14(3)29-16-9-10-17-18(15-7-5-4-6-8-15)12-20(25)30-19(17)11-16/h4-14,21H,1-3H3,(H,24,26)(H,27,28)/t14?,21-/m1/s1
InChIKeyDFGVBCRALAMJNR-OKKPIIHCSA-N
XLogP3.45
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.45
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

(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
CID 7076845
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
CID 928635
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
(2R)-5-(diaminomethylideneamino)-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 75490950
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid (CID 75490946) is (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid is CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid?
The InChIKey is DFGVBCRALAMJNR-OKKPIIHCSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13(2)21(23(27)28)24-22(26)14(3)29-16-9-10-17-18(15-7-5-4-6-8-15)12-20(25)30-19(17)11-16/h4-14,21H,1-3H3,(H,24,26)(H,27,28)/t14?,21-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid?
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid has a molecular weight of 409.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid is sourced from PubChem (CID 75490946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).