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

C15H19NO4 — CID 81064741

IUPAC4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1COc2ccccc2C1)CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10(6-14(17)18)8-16-15(19)12-7-11-4-2-3-5-13(11)20-9-12/h2-5,10,12H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyIVSGGYYNZVCLQR-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.46
Rot. Bonds5

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

4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid (PubChem CID 81064741) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
PubChem CID81064741
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(CNC(=O)C1COc2ccccc2C1)CC(=O)O
InChIInChI=1S/C15H19NO4/c1-10(6-14(17)18)8-16-15(19)12-7-11-4-2-3-5-13(11)20-9-12/h2-5,10,12H,6-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyIVSGGYYNZVCLQR-UHFFFAOYSA-N
XLogP1.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1H-indene-2-carbonylamino)-3-methylbutanoic acid
CID 106892445
N-(2-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 134044830
N-[(2R)-2-(ethylamino)propyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 120651056
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-(2-bromo-3-ethylpentyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106288162
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(2-bromo-3-methoxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 113274555
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
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003902
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 111451003

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid (CID 81064741) is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid is CC(CNC(=O)C1COc2ccccc2C1)CC(=O)O.
What is the InChIKey of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid?
The InChIKey is IVSGGYYNZVCLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(6-14(17)18)8-16-15(19)12-7-11-4-2-3-5-13(11)20-9-12/h2-5,10,12H,6-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid?
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-methylbutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.46, 5 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)-3-methylbutanoic acid is sourced from PubChem (CID 81064741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).