2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid

C21H23NO4 — CID 119242949

IUPAC2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C2COc3ccccc3C2)C(=O)O)c1
InChIInChI=1S/C21H23NO4/c1-14-5-4-6-15(9-14)10-17(21(24)25)12-22-20(23)18-11-16-7-2-3-8-19(16)26-13-18/h2-9,17-18H,10-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKSFUNCIPUOBHN-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.61
Rot. Bonds6

About 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid

2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242949) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242949
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(CC(CNC(=O)C2COc3ccccc3C2)C(=O)O)c1
InChIInChI=1S/C21H23NO4/c1-14-5-4-6-15(9-14)10-17(21(24)25)12-22-20(23)18-11-16-7-2-3-8-19(16)26-13-18/h2-9,17-18H,10-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKSFUNCIPUOBHN-UHFFFAOYSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713196
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125153012
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 111451003
N-(2-bromo-3-ethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106288162
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120651056
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid (CID 119242949) is 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid is Cc1cccc(CC(CNC(=O)C2COc3ccccc3C2)C(=O)O)c1.
What is the InChIKey of 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is JKSFUNCIPUOBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-5-4-6-15(9-14)10-17(21(24)25)12-22-20(23)18-11-16-7-2-3-8-19(16)26-13-18/h2-9,17-18H,10-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid?
2-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.61, 6 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)methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).