3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid

C14H20N2O3 — CID 115241690

IUPAC3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
SMILESNC(CNCc1ccc2c(c1)CCCO2)CC(=O)O
InChIInChI=1S/C14H20N2O3/c15-12(7-14(17)18)9-16-8-10-3-4-13-11(6-10)2-1-5-19-13/h3-4,6,12,16H,1-2,5,7-9,15H2,(H,17,18)
InChIKeyKVGRGYPXBKPVMP-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.90
Rot. Bonds6

About 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid

3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid (PubChem CID 115241690) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
PubChem CID115241690
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
SMILESNC(CNCc1ccc2c(c1)CCCO2)CC(=O)O
InChIInChI=1S/C14H20N2O3/c15-12(7-14(17)18)9-16-8-10-3-4-13-11(6-10)2-1-5-19-13/h3-4,6,12,16H,1-2,5,7-9,15H2,(H,17,18)
InChIKeyKVGRGYPXBKPVMP-UHFFFAOYSA-N
XLogP0.90
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,4-dihydro-2H-chromen-6-ylmethyl)propanamide
CID 82496307
3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid
CID 116942828
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol
CID 115121424
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 95123738
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
1-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)methanamine
CID 115258559
N-[[1-(aminomethyl)cyclobutyl]methyl]-1-(3,4-dihydro-2H-chromen-6-yl)methanamine
CID 115245808
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid?
The IUPAC name of 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid (CID 115241690) is 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid?
The canonical SMILES for 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid is NC(CNCc1ccc2c(c1)CCCO2)CC(=O)O.
What is the InChIKey of 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid?
The InChIKey is KVGRGYPXBKPVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-12(7-14(17)18)9-16-8-10-3-4-13-11(6-10)2-1-5-19-13/h3-4,6,12,16H,1-2,5,7-9,15H2,(H,17,18).
What are the key properties of 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid?
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid is sourced from PubChem (CID 115241690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).