4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid

C14H19NO3 — CID 115220543

IUPAC4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(14(16)17)6-7-15-12-4-5-13-11(9-12)3-2-8-18-13/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyICYFZJUZJCKASK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds5

About 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid

4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid (PubChem CID 115220543) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
PubChem CID115220543
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10(14(16)17)6-7-15-12-4-5-13-11(9-12)3-2-8-18-13/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyICYFZJUZJCKASK-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid
CID 115241034
N-(2-methylpropyl)-3,4-dihydro-2H-chromen-6-amine
CID 115876909
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropanamide
CID 115140407
2-[(3,4-dihydro-2H-chromen-6-ylamino)methyl]-3-methylbutan-1-ol
CID 115251865
N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
4-(2,3-dihydro-1-benzofuran-5-ylamino)butanoic acid
CID 115218481
4-amino-N-(3,4-dihydro-2H-chromen-6-yl)-4-methylpentanamide
CID 115157512
1-tert-butyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 110748414
N-(3,4-dihydro-2H-chromen-6-yl)carbamoyl bromide
CID 115193294
N-(3,4-dihydro-2H-chromen-6-yl)-2-sulfanylacetamide
CID 115166948

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid (CID 115220543) is 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid is CC(CCNc1ccc2c(c1)CCCO2)C(=O)O.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid?
The InChIKey is ICYFZJUZJCKASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(14(16)17)6-7-15-12-4-5-13-11(9-12)3-2-8-18-13/h4-5,9-10,15H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid?
4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.53, 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-chromen-6-ylamino)-2-methylbutanoic acid is sourced from PubChem (CID 115220543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).