(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid

C16H21NO6 — CID 119364420

IUPAC(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C16H21NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14-13(8-10)22-4-5-23-14/h7-9,11H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyFBLLRMNNWHCVBI-LLVKDONJSA-N
MW323.35 g/mol
LogP1.70
Rot. Bonds6

About (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119364420) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119364420
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
SMILESCOc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C16H21NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14-13(8-10)22-4-5-23-14/h7-9,11H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyFBLLRMNNWHCVBI-LLVKDONJSA-N
XLogP1.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
CID 119254930
5-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 35235568
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
5-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 38610936
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid (CID 119364420) is (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid is COc1cc(C(=O)N[C@H](CC(C)C)C(=O)O)cc2c1OCCO2.
What is the InChIKey of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is FBLLRMNNWHCVBI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9(2)6-11(16(19)20)17-15(18)10-7-12(21-3)14-13(8-10)22-4-5-23-14/h7-9,11H,4-6H2,1-3H3,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119364420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).