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

C14H17NO4 — CID 43241764

IUPAC4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H17NO4/c16-13(17)6-3-7-15-14(18)11-8-10-4-1-2-5-12(10)19-9-11/h1-2,4-5,11H,3,6-9H2,(H,15,18)(H,16,17)
InChIKeyUCDSIZLEYWEIGF-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.22
Rot. Bonds5

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

4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid (PubChem CID 43241764) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
PubChem CID43241764
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)C1COc2ccccc2C1
InChIInChI=1S/C14H17NO4/c16-13(17)6-3-7-15-14(18)11-8-10-4-1-2-5-12(10)19-9-11/h1-2,4-5,11H,3,6-9H2,(H,15,18)(H,16,17)
InChIKeyUCDSIZLEYWEIGF-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
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-(3-cyanopropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63589285
(3R)-N-(3-methylsulfonylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95644954
N-(4-cyanobutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 63284588
N-(3-propan-2-yloxypropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578122
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66003902
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid (CID 43241764) is 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid is O=C(O)CCCNC(=O)C1COc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid?
The InChIKey is UCDSIZLEYWEIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)6-3-7-15-14(18)11-8-10-4-1-2-5-12(10)19-9-11/h1-2,4-5,11H,3,6-9H2,(H,15,18)(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid?
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.22, 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)butanoic acid is sourced from PubChem (CID 43241764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).