methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate

C18H24N2O7S — CID 97256622

IUPACmethyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C18H24N2O7S/c1-5-12(2)17(18(22)25-4)19-16(21)11-20(3)28(23,24)13-6-7-14-15(10-13)27-9-8-26-14/h5-7,10,12,17H,1,8-9,11H2,2-4H3,(H,19,21)/t12-,17+/m0/s1
InChIKeyCJRAVWDZDMRHBH-YVEFUNNKSA-N
MW412.46 g/mol
LogP0.56
Rot. Bonds8

About methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate

methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate (PubChem CID 97256622) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
PubChem CID97256622
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namemethyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate
SMILESC=C[C@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C18H24N2O7S/c1-5-12(2)17(18(22)25-4)19-16(21)11-20(3)28(23,24)13-6-7-14-15(10-13)27-9-8-26-14/h5-7,10,12,17H,1,8-9,11H2,2-4H3,(H,19,21)/t12-,17+/m0/s1
InChIKeyCJRAVWDZDMRHBH-YVEFUNNKSA-N
XLogP0.56
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-propan-2-ylacetamide
CID 8815778
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 43046506
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-methoxyacetamide
CID 30797016
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 34061466
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 7510070
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-[2-[2-[2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42924057
N-(3,4-diethoxyphenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetamide
CID 29375272
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 27711716
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]acetamide
CID 24581721
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 24650732

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate (CID 97256622) is methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate is C=C[C@H](C)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate?
The InChIKey is CJRAVWDZDMRHBH-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-5-12(2)17(18(22)25-4)19-16(21)11-20(3)28(23,24)13-6-7-14-15(10-13)27-9-8-26-14/h5-7,10,12,17H,1,8-9,11H2,2-4H3,(H,19,21)/t12-,17+/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate?
methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate has a molecular weight of 412.46 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetyl]amino]-3-methylpent-4-enoate is sourced from PubChem (CID 97256622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).