methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate

C19H26N2O7S — CID 139602950

IUPACmethyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-13(10-29-5)17(23)21(9-16(22)25-4)12-6-7-14-15(8-12)27-11-26-14/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m0/s1
InChIKeyCXBZOPSSXJFXTH-ZDUSSCGKSA-N
MW426.49 g/mol
LogP2.18
Rot. Bonds7

About methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate

methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate (PubChem CID 139602950) has the molecular formula C19H26N2O7S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
PubChem CID139602950
Molecular FormulaC19H26N2O7S
Molecular Weight426.49 g/mol
Exact Mass426.15
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-13(10-29-5)17(23)21(9-16(22)25-4)12-6-7-14-15(8-12)27-11-26-14/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m0/s1
InChIKeyCXBZOPSSXJFXTH-ZDUSSCGKSA-N
XLogP2.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate with MolForge

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Related Compounds

methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
CID 57212022
tert-butyl N-[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 118047684
4-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 137332851
tert-butyl N-[(2R)-1-[[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 54367286
tert-butyl N-[1-[[(3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 152961511
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
CID 57243231
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate (CID 139602950) is methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate is COC(=O)CN(C(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate?
The InChIKey is CXBZOPSSXJFXTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O7S/c1-19(2,3)28-18(24)20-13(10-29-5)17(23)21(9-16(22)25-4)12-6-7-14-15(8-12)27-11-26-14/h6-8,13H,9-11H2,1-5H3,(H,20,24)/t13-/m0/s1.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate?
methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate has a molecular weight of 426.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 139602950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).