(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid

C13H17NO3 — CID 104768961

IUPAC(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
SMILESC[C@@H](NCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(13(15)16)14-8-10-6-7-17-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyJAAFKTPONMYTNA-YHMJZVADSA-N
MW235.28 g/mol
LogP1.62
Rot. Bonds4

About (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid

(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid (PubChem CID 104768961) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
PubChem CID104768961
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
SMILESC[C@@H](NCC1CCOc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(13(15)16)14-8-10-6-7-17-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16)/t9-,10?/m1/s1
InChIKeyJAAFKTPONMYTNA-YHMJZVADSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
ethyl 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoate
CID 115628852
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
5-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)pentan-2-amine
CID 113451444
1-chloro-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylpentan-3-amine
CID 114177536
1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine;hydrochloride
CID 165145525
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768885
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol
CID 113451136

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid (CID 104768961) is (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid is C[C@@H](NCC1CCOc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The InChIKey is JAAFKTPONMYTNA-YHMJZVADSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(13(15)16)14-8-10-6-7-17-12-5-3-2-4-11(10)12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 104768961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).