methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate

C16H22N2O6S — CID 54082190

IUPACmethyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](N)C(CSC)NOC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6S/c1-21-16(20)15(17)11(8-25-2)18-24-14(19)6-4-10-3-5-12-13(7-10)23-9-22-12/h3,5,7,11,15,18H,4,6,8-9,17H2,1-2H3/t11?,15-/m0/s1
InChIKeyMNXCRJCZSGLDFG-MHTVFEQDSA-N
MW370.43 g/mol
LogP0.63
Rot. Bonds9

About methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate

methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate (PubChem CID 54082190) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate
PubChem CID54082190
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namemethyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](N)C(CSC)NOC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6S/c1-21-16(20)15(17)11(8-25-2)18-24-14(19)6-4-10-3-5-12-13(7-10)23-9-22-12/h3,5,7,11,15,18H,4,6,8-9,17H2,1-2H3/t11?,15-/m0/s1
InChIKeyMNXCRJCZSGLDFG-MHTVFEQDSA-N
XLogP0.63
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
methyl 2-[[2-[3-(1,3-benzodioxol-5-yl)propanoyloxy]acetyl]amino]-3-phenylpropanoate
CID 55472164
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 2126274
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate (CID 54082190) is methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](N)C(CSC)NOC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate?
The InChIKey is MNXCRJCZSGLDFG-MHTVFEQDSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-21-16(20)15(17)11(8-25-2)18-24-14(19)6-4-10-3-5-12-13(7-10)23-9-22-12/h3,5,7,11,15,18H,4,6,8-9,17H2,1-2H3/t11?,15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate has a molecular weight of 370.43 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[3-(1,3-benzodioxol-5-yl)propanoyloxyamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54082190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).