3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid

C13H18N2O3 — CID 116942828

IUPAC3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid
SMILESNC(CC(=O)O)C(N)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H18N2O3/c14-10(7-12(16)17)13(15)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6,10,13H,1-2,5,7,14-15H2,(H,16,17)
InChIKeyAOTDXVZKZVETPT-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.81
Rot. Bonds4

About 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid

3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid (PubChem CID 116942828) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid
PubChem CID116942828
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid
SMILESNC(CC(=O)O)C(N)c1ccc2c(c1)CCCO2
InChIInChI=1S/C13H18N2O3/c14-10(7-12(16)17)13(15)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6,10,13H,1-2,5,7,14-15H2,(H,16,17)
InChIKeyAOTDXVZKZVETPT-UHFFFAOYSA-N
XLogP0.81
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-diamino-1-(3,4-dihydro-2H-chromen-6-yl)propan-2-ol
CID 116942558
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)-3,3-dimethylpentanoic acid
CID 62932980
2,3-diamino-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 116942432
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)pentanamide
CID 54907654
1-[amino(3,4-dihydro-2H-chromen-6-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944092
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
CID 115241690
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanol
CID 82241106
4-amino-4-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethylbutanamide
CID 65297971
(2R)-2-amino-N-[3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]propanamide
CID 119320933
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid (CID 116942828) is 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid is NC(CC(=O)O)C(N)c1ccc2c(c1)CCCO2.
What is the InChIKey of 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid?
The InChIKey is AOTDXVZKZVETPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10(7-12(16)17)13(15)9-3-4-11-8(6-9)2-1-5-18-11/h3-4,6,10,13H,1-2,5,7,14-15H2,(H,16,17).
What are the key properties of 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid?
3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(3,4-dihydro-2H-chromen-6-yl)butanoic acid is sourced from PubChem (CID 116942828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).