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

C20H21NO4 — CID 119218779

IUPAC3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-13(20(23)24)18(14-7-3-2-4-8-14)21-19(22)16-11-15-9-5-6-10-17(15)25-12-16/h2-10,13,16,18H,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLBNVUTLBSZWJJF-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.82
Rot. Bonds5

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

3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid (PubChem CID 119218779) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
PubChem CID119218779
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)C1COc2ccccc2C1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-13(20(23)24)18(14-7-3-2-4-8-14)21-19(22)16-11-15-9-5-6-10-17(15)25-12-16/h2-10,13,16,18H,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLBNVUTLBSZWJJF-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
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
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
(2S)-2-[[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 129466355
N-(1-chloro-3-methylbutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 114305640
N-[1-(4-bromophenyl)propyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041091
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
N-(1-chloro-4-methylpentan-3-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106354878
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid (CID 119218779) is 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)C1COc2ccccc2C1)c1ccccc1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid?
The InChIKey is LBNVUTLBSZWJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(20(23)24)18(14-7-3-2-4-8-14)21-19(22)16-11-15-9-5-6-10-17(15)25-12-16/h2-10,13,16,18H,11-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid?
3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid has a molecular weight of 339.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromene-3-carbonylamino)-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).