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

C16H23NO4S — CID 120511015

IUPAC(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
SMILESCSc1cc2c(cc1CN[C@@H](CC(C)C)C(=O)O)OCCO2
InChIInChI=1S/C16H23NO4S/c1-10(2)6-12(16(18)19)17-9-11-7-13-14(8-15(11)22-3)21-5-4-20-13/h7-8,10,12,17H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyWURQSGUBAFPUMJ-LBPRGKRZSA-N
MW325.43 g/mol
LogP2.77
Rot. Bonds7

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

(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid (PubChem CID 120511015) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
PubChem CID120511015
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid
SMILESCSc1cc2c(cc1CN[C@@H](CC(C)C)C(=O)O)OCCO2
InChIInChI=1S/C16H23NO4S/c1-10(2)6-12(16(18)19)17-9-11-7-13-14(8-15(11)22-3)21-5-4-20-13/h7-8,10,12,17H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyWURQSGUBAFPUMJ-LBPRGKRZSA-N
XLogP2.77
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid (CID 120511015) is (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid is CSc1cc2c(cc1CN[C@@H](CC(C)C)C(=O)O)OCCO2.
What is the InChIKey of (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid?
The InChIKey is WURQSGUBAFPUMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-10(2)6-12(16(18)19)17-9-11-7-13-14(8-15(11)22-3)21-5-4-20-13/h7-8,10,12,17H,4-6,9H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid?
(2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanoic acid is sourced from PubChem (CID 120511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).