2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid

C13H17NO4S — CID 64988447

IUPAC2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
SMILESCSc1cc2c(cc1CNC(C)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4S/c1-8(13(15)16)14-7-9-5-10-11(6-12(9)19-2)18-4-3-17-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyABZRNZHBIKEKHQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.74
Rot. Bonds5

About 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid

2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid (PubChem CID 64988447) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
PubChem CID64988447
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
SMILESCSc1cc2c(cc1CNC(C)C(=O)O)OCCO2
InChIInChI=1S/C13H17NO4S/c1-8(13(15)16)14-7-9-5-10-11(6-12(9)19-2)18-4-3-17-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyABZRNZHBIKEKHQ-UHFFFAOYSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
CID 120511015
(2R)-2-amino-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 167934683
(2S)-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 104980856
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
1-cyclopropyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 64988538
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]ethanol
CID 64989579
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988787
3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propane-1,2-diol
CID 66177597
methyl 3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 64988883
N,N-dimethyl-3-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 64988150

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid (CID 64988447) is 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid is CSc1cc2c(cc1CNC(C)C(=O)O)OCCO2.
What is the InChIKey of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?
The InChIKey is ABZRNZHBIKEKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(13(15)16)14-7-9-5-10-11(6-12(9)19-2)18-4-3-17-10/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid?
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 64988447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).