2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid

C13H17NO4 — CID 82186631

IUPAC2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
SMILESCc1ccc2c(c1)C(O)C(N(C)CC(=O)O)CO2
InChIInChI=1S/C13H17NO4/c1-8-3-4-11-9(5-8)13(17)10(7-18-11)14(2)6-12(15)16/h3-5,10,13,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyWXZIFPCZSDGRHZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.81
Rot. Bonds3

About 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid

2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid (PubChem CID 82186631) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
PubChem CID82186631
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
SMILESCc1ccc2c(c1)C(O)C(N(C)CC(=O)O)CO2
InChIInChI=1S/C13H17NO4/c1-8-3-4-11-9(5-8)13(17)10(7-18-11)14(2)6-12(15)16/h3-5,10,13,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyWXZIFPCZSDGRHZ-UHFFFAOYSA-N
XLogP0.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-Dimethylmorpholin-4-yl)methyl]-6-methylchromen-2-one
CID 16807626
2-[methyl-[(2R)-1-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939787
7-Hydroxy-8-methyl-4-(morpholin-4-ylmethyl)chromen-2-one
CID 6215320
2H-1-Benzopyran-2-one, 6-methyl-4-(4-morpholinylmethyl)-
CID 599866
2-[methyl-[(2S)-1-phenylmethoxy-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]acetic acid
CID 117939783
2-[[(2S)-1-hydroxy-3-(4-phenylmethoxyphenyl)propan-2-yl]-methylamino]acetic acid
CID 117939825
6-Ethyl-4-(morpholin-4-ylmethyl)chromen-2-one
CID 664340
4-Chromanol, 3-ethylamino-, (E)
CID 3048930
tert-butyl (2S)-2-[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate
CID 73357253
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]propanoate
CID 73357254
[3-(dipropylamino)-3,4-dihydro-2H-chromen-6-yl]methanol
CID 17977002
6-Ethyl-4-{[ethyl(2-hydroxyethyl)amino]methyl}chromen-2-one
CID 7198680

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid (CID 82186631) is 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid is Cc1ccc2c(c1)C(O)C(N(C)CC(=O)O)CO2.
What is the InChIKey of 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
The InChIKey is WXZIFPCZSDGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-3-4-11-9(5-8)13(17)10(7-18-11)14(2)6-12(15)16/h3-5,10,13,17H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid?
2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 82186631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).