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

C20H21NO4 — CID 119201079

IUPAC4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H21NO4/c22-19(23)11-10-17(14-6-2-1-3-7-14)21-20(24)16-12-15-8-4-5-9-18(15)25-13-16/h1-9,16-17H,10-13H2,(H,21,24)(H,22,23)
InChIKeyPYTALIUBJQEBEJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.96
Rot. Bonds6

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

4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid (PubChem CID 119201079) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
PubChem CID119201079
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H21NO4/c22-19(23)11-10-17(14-6-2-1-3-7-14)21-20(24)16-12-15-8-4-5-9-18(15)25-13-16/h1-9,16-17H,10-13H2,(H,21,24)(H,22,23)
InChIKeyPYTALIUBJQEBEJ-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041091
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
CID 119218779
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467724
2-cyclopropyl-2-(3,4-dihydro-2H-chromene-3-carbonylamino)acetic acid
CID 62697656
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
methyl (3S)-3-[[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 52534914
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
6-chloro-N-(2-hydroxy-1-phenylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 110001475

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid (CID 119201079) is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)C1COc2ccccc2C1)c1ccccc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid?
The InChIKey is PYTALIUBJQEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-19(23)11-10-17(14-6-2-1-3-7-14)21-20(24)16-12-15-8-4-5-9-18(15)25-13-16/h1-9,16-17H,10-13H2,(H,21,24)(H,22,23).
What are the key properties of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid?
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 119201079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).