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

C15H19NO5 — CID 66003902

IUPAC4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C1COc2ccccc2C1)CC(=O)O
InChIInChI=1S/C15H19NO5/c1-15(20,7-13(17)18)9-16-14(19)11-6-10-4-2-3-5-12(10)21-8-11/h2-5,11,20H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyULRRQQMHVLWDCD-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.58
Rot. Bonds5

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

4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003902) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66003902
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)C1COc2ccccc2C1)CC(=O)O
InChIInChI=1S/C15H19NO5/c1-15(20,7-13(17)18)9-16-14(19)11-6-10-4-2-3-5-12(10)21-8-11/h2-5,11,20H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyULRRQQMHVLWDCD-UHFFFAOYSA-N
XLogP0.58
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-(3-hydroxy-2,2,4-trimethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 109380896
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
CID 81064741
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97436612
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66003902) is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)C1COc2ccccc2C1)CC(=O)O.
What is the InChIKey of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is ULRRQQMHVLWDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(20,7-13(17)18)9-16-14(19)11-6-10-4-2-3-5-12(10)21-8-11/h2-5,11,20H,6-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).