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

C13H18N2O3 — CID 115241034

IUPAC2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid
SMILESNC(CCNc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-11(13(16)17)5-6-15-10-3-4-12-9(8-10)2-1-7-18-12/h3-4,8,11,15H,1-2,5-7,14H2,(H,16,17)
InChIKeyUZPYPAYVEXAGOZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds5

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

2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid (PubChem CID 115241034) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid
PubChem CID115241034
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid
SMILESNC(CCNc1ccc2c(c1)CCCO2)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-11(13(16)17)5-6-15-10-3-4-12-9(8-10)2-1-7-18-12/h3-4,8,11,15H,1-2,5-7,14H2,(H,16,17)
InChIKeyUZPYPAYVEXAGOZ-UHFFFAOYSA-N
XLogP1.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
CID 115220543
N'-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-diamine
CID 115201022
N-(2-methylpropyl)-3,4-dihydro-2H-chromen-6-amine
CID 115876909
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
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
N-(3,4-dihydro-2H-chromen-6-yl)carbamoyl bromide
CID 115193294
N-(3,4-dihydro-2H-chromen-6-yl)-2-sulfanylacetamide
CID 115166948
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
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)-3,3-dimethylpentanoic acid
CID 62932980
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
CID 115229797

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid?
The IUPAC name of 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid (CID 115241034) is 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid is NC(CCNc1ccc2c(c1)CCCO2)C(=O)O.
What is the InChIKey of 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid?
The InChIKey is UZPYPAYVEXAGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-11(13(16)17)5-6-15-10-3-4-12-9(8-10)2-1-7-18-12/h3-4,8,11,15H,1-2,5-7,14H2,(H,16,17).
What are the key properties of 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid?
2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dihydro-2H-chromen-6-ylamino)butanoic acid is sourced from PubChem (CID 115241034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).