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

C16H21NO4 — CID 43467724

IUPAC2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1COc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)13(15(19)20)17-14(18)11-8-10-6-4-5-7-12(10)21-9-11/h4-7,11,13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyICGQHILVFUSVMQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds3

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

2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 43467724) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID43467724
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1COc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)13(15(19)20)17-14(18)11-8-10-6-4-5-7-12(10)21-9-11/h4-7,11,13H,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyICGQHILVFUSVMQ-UHFFFAOYSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid (CID 43467724) is 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)C1COc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is ICGQHILVFUSVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)13(15(19)20)17-14(18)11-8-10-6-4-5-7-12(10)21-9-11/h4-7,11,13H,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid?
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.85, 3 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)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).