3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid

C13H16ClNO3 — CID 117427318

IUPAC3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
SMILESCc1c(C(N)CC(=O)O)cc(Cl)c2c1CCCO2
InChIInChI=1S/C13H16ClNO3/c1-7-8-3-2-4-18-13(8)10(14)5-9(7)11(15)6-12(16)17/h5,11H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyIQDIKEZEIAHYHA-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.45
Rot. Bonds3

About 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid

3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid (PubChem CID 117427318) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
PubChem CID117427318
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid
SMILESCc1c(C(N)CC(=O)O)cc(Cl)c2c1CCCO2
InChIInChI=1S/C13H16ClNO3/c1-7-8-3-2-4-18-13(8)10(14)5-9(7)11(15)6-12(16)17/h5,11H,2-4,6,15H2,1H3,(H,16,17)
InChIKeyIQDIKEZEIAHYHA-UHFFFAOYSA-N
XLogP2.45
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic 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

1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanol
CID 84690833
2-amino-1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 84701574
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
2-amino-2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84704105
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
5-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117473771
3-amino-3-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 117397476
3-amino-3-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)propanoic acid
CID 117482662
2-amino-2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84693061
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid (CID 117427318) is 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid is Cc1c(C(N)CC(=O)O)cc(Cl)c2c1CCCO2.
What is the InChIKey of 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid?
The InChIKey is IQDIKEZEIAHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-7-8-3-2-4-18-13(8)10(14)5-9(7)11(15)6-12(16)17/h5,11H,2-4,6,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid?
3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)propanoic acid is sourced from PubChem (CID 117427318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).