3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate

C44H65N3O9 — CID 166125464

IUPAC3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate
SMILESCC.CC.CCOC(=O)Cc1ccc(OC)c2c1CC(N)C2.COc1cc(CCC(=O)O)c2c(c1)CC(N)C2.COc1ccc2c(c1CCC(=O)O)CC(N)C2
InChIInChI=1S/C14H19NO3.2C13H17NO3.2C2H6/c1-3-18-14(16)6-9-4-5-13(17-2)12-8-10(15)7-11(9)12;1-17-12-4-2-8-6-9(14)7-11(8)10(12)3-5-13(15)16;1-17-11-5-8(2-3-13(15)16)12-7-10(14)4-9(12)6-11;2*1-2/h4-5,10H,3,6-8,15H2,1-2H3;2,4,9H,3,5-7,14H2,1H3,(H,15,16);5-6,10H,2-4,7,14H2,1H3,(H,15,16);2*1-2H3
InChIKeyMCAKKVUGMSKREE-UHFFFAOYSA-N
MW780.02 g/mol
LogP5.56
Rot. Bonds12

About 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate

3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate (PubChem CID 166125464) has the molecular formula C44H65N3O9 and a molecular weight of 780.02 g/mol. Its IUPAC name is 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate.

Molecular Properties

Compound Name3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate
PubChem CID166125464
Molecular FormulaC44H65N3O9
Molecular Weight780.02 g/mol
Exact Mass779.47
IUPAC Name3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate
SMILESCC.CC.CCOC(=O)Cc1ccc(OC)c2c1CC(N)C2.COc1cc(CCC(=O)O)c2c(c1)CC(N)C2.COc1ccc2c(c1CCC(=O)O)CC(N)C2
InChIInChI=1S/C14H19NO3.2C13H17NO3.2C2H6/c1-3-18-14(16)6-9-4-5-13(17-2)12-8-10(15)7-11(9)12;1-17-12-4-2-8-6-9(14)7-11(8)10(12)3-5-13(15)16;1-17-11-5-8(2-3-13(15)16)12-7-10(14)4-9(12)6-11;2*1-2/h4-5,10H,3,6-8,15H2,1-2H3;2,4,9H,3,5-7,14H2,1H3,(H,15,16);5-6,10H,2-4,7,14H2,1H3,(H,15,16);2*1-2H3
InChIKeyMCAKKVUGMSKREE-UHFFFAOYSA-N
XLogP5.56
TPSA206.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.02
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 166125565
ethyl 2-(2-amino-2,3-dihydro-1H-inden-4-yl)acetate
CID 166125661
ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
CID 166125748
2-[(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetaldehyde;2-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid;ethane;methanol
CID 166125474
ethyl 5-(2-amino-6-propoxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125643
ethyl 5-(2-amino-5-hydroxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125619
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
4-(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 166126162
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate?
The IUPAC name of 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate (CID 166125464) is 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate.
What is the SMILES notation for 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate?
The canonical SMILES for 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate is CC.CC.CCOC(=O)Cc1ccc(OC)c2c1CC(N)C2.COc1cc(CCC(=O)O)c2c(c1)CC(N)C2.COc1ccc2c(c1CCC(=O)O)CC(N)C2.
What is the InChIKey of 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate?
The InChIKey is MCAKKVUGMSKREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.2C13H17NO3.2C2H6/c1-3-18-14(16)6-9-4-5-13(17-2)12-8-10(15)7-11(9)12;1-17-12-4-2-8-6-9(14)7-11(8)10(12)3-5-13(15)16;1-17-11-5-8(2-3-13(15)16)12-7-10(14)4-9(12)6-11;2*1-2/h4-5,10H,3,6-8,15H2,1-2H3;2,4,9H,3,5-7,14H2,1H3,(H,15,16);5-6,10H,2-4,7,14H2,1H3,(H,15,16);2*1-2H3.
What are the key properties of 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate?
3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate has a molecular weight of 780.02 g/mol, XLogP of 5.56, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;3-(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)propanoic acid;ethane;ethyl 2-(2-amino-7-methoxy-2,3-dihydro-1H-inden-4-yl)acetate is sourced from PubChem (CID 166125464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).