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

C19H19NO6 — CID 45339783

IUPAC(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C19H19NO6/c1-24-15-10-13(11-16-17(15)26-8-7-25-16)18(21)20-14(19(22)23)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyBNGITAWPIZAHKU-AWEZNQCLSA-N
MW357.36 g/mol
LogP1.89
Rot. Bonds6

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

(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 45339783) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID45339783
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
SMILESCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2
InChIInChI=1S/C19H19NO6/c1-24-15-10-13(11-16-17(15)26-8-7-25-16)18(21)20-14(19(22)23)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1
InChIKeyBNGITAWPIZAHKU-AWEZNQCLSA-N
XLogP1.89
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic 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

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylpropanoic acid
CID 99796454
N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
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
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid (CID 45339783) is (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid is COc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2c1OCCO2.
What is the InChIKey of (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is BNGITAWPIZAHKU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO6/c1-24-15-10-13(11-16-17(15)26-8-7-25-16)18(21)20-14(19(22)23)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 45339783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).