4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid

C13H17NO3 — CID 107149158

IUPAC4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
SMILESO=C(O)CCCNC1COCc2ccccc21
InChIInChI=1S/C13H17NO3/c15-13(16)6-3-7-14-12-9-17-8-10-4-1-2-5-11(10)12/h1-2,4-5,12,14H,3,6-9H2,(H,15,16)
InChIKeyTVOYCKFZVYGVCK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.71
Rot. Bonds5

About 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid

4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid (PubChem CID 107149158) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
PubChem CID107149158
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
SMILESO=C(O)CCCNC1COCc2ccccc21
InChIInChI=1S/C13H17NO3/c15-13(16)6-3-7-14-12-9-17-8-10-4-1-2-5-11(10)12/h1-2,4-5,12,14H,3,6-9H2,(H,15,16)
InChIKeyTVOYCKFZVYGVCK-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic 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

3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylpropan-1-one
CID 107149638
N-cyclopropyl-2-(3,4-dihydro-1H-isochromen-4-ylamino)acetamide
CID 107148977
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
N-[3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148871
4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid
CID 107150274
3-(2,3-dihydro-1H-inden-1-ylamino)propanoic acid
CID 43088449
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43087276
2-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylethanone
CID 107149625
2-(3,4-dihydro-1H-isochromen-4-ylamino)-N-ethyl-N-methylacetamide
CID 114132346
5-(3,4-dihydro-1H-isochromen-4-ylamino)-4,4-dimethylpentan-1-ol
CID 106144670
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid (CID 107149158) is 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid is O=C(O)CCCNC1COCc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid?
The InChIKey is TVOYCKFZVYGVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)6-3-7-14-12-9-17-8-10-4-1-2-5-11(10)12/h1-2,4-5,12,14H,3,6-9H2,(H,15,16).
What are the key properties of 4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid?
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.71, 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-1H-isochromen-4-ylamino)butanoic acid is sourced from PubChem (CID 107149158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).