3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid

C15H18ClNO4 — CID 117496459

IUPAC3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
SMILESNCC(C(=O)O)c1c2c(c(Cl)c3c1OCCC3)OCCC2
InChIInChI=1S/C15H18ClNO4/c16-12-9-4-2-5-20-13(9)11(10(7-17)15(18)19)8-3-1-6-21-14(8)12/h10H,1-7,17H2,(H,18,19)
InChIKeyXXBPLUJLDZKAMW-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.12
Rot. Bonds3

About 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid

3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid (PubChem CID 117496459) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
PubChem CID117496459
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
SMILESNCC(C(=O)O)c1c2c(c(Cl)c3c1OCCC3)OCCC2
InChIInChI=1S/C15H18ClNO4/c16-12-9-4-2-5-20-13(9)11(10(7-17)15(18)19)8-3-1-6-21-14(8)12/h10H,1-7,17H2,(H,18,19)
InChIKeyXXBPLUJLDZKAMW-UHFFFAOYSA-N
XLogP2.12
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid with MolForge

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Related Compounds

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3-amino-2-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
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3-amino-2-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117486105
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
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3-amino-2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid (CID 117496459) is 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid is NCC(C(=O)O)c1c2c(c(Cl)c3c1OCCC3)OCCC2.
What is the InChIKey of 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The InChIKey is XXBPLUJLDZKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-9-4-2-5-20-13(9)11(10(7-17)15(18)19)8-3-1-6-21-14(8)12/h10H,1-7,17H2,(H,18,19).
What are the key properties of 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid has a molecular weight of 311.77 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid is sourced from PubChem (CID 117496459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).