2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid

C20H21NO4 — CID 119201797

IUPAC2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
SMILESCCC(NC(=O)C1COc2ccccc2C1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-20(19(23)24,16-9-4-3-5-10-16)21-18(22)15-12-14-8-6-7-11-17(14)25-13-15/h3-11,15H,2,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGSBOHFTWWMGART-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.74
Rot. Bonds5

About 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid

2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid (PubChem CID 119201797) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
PubChem CID119201797
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid
SMILESCCC(NC(=O)C1COc2ccccc2C1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-2-20(19(23)24,16-9-4-3-5-10-16)21-18(22)15-12-14-8-6-7-11-17(14)25-13-15/h3-11,15H,2,12-13H2,1H3,(H,21,22)(H,23,24)
InChIKeyGSBOHFTWWMGART-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-chloro-2-(chloromethyl)butan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 107867745
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201732
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(3R)-N-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97072881
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003902
N-(2-bromo-3-ethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106288162

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid (CID 119201797) is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid is CCC(NC(=O)C1COc2ccccc2C1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid?
The InChIKey is GSBOHFTWWMGART-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-2-20(19(23)24,16-9-4-3-5-10-16)21-18(22)15-12-14-8-6-7-11-17(14)25-13-15/h3-11,15H,2,12-13H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid?
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 119201797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).