(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide

C15H21N3O4S — CID 94334485

IUPAC(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21N3O4S/c1-23-7-4-11(18-15(16)20)14(19)17-9-10-2-3-12-13(8-10)22-6-5-21-12/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H3,16,18,20)/t11-/m1/s1
InChIKeyACMQRMNETWTRDY-LLVKDONJSA-N
MW339.42 g/mol
LogP0.86
Rot. Bonds7

About (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide

(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide (PubChem CID 94334485) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
PubChem CID94334485
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21N3O4S/c1-23-7-4-11(18-15(16)20)14(19)17-9-10-2-3-12-13(8-10)22-6-5-21-12/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H3,16,18,20)/t11-/m1/s1
InChIKeyACMQRMNETWTRDY-LLVKDONJSA-N
XLogP0.86
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanamide
CID 47097422
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 115179287
N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 4783480
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(carbamoylamino)-3-methylbutanamide
CID 7872524
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanamide
CID 41093609
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 4811481
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide (CID 94334485) is (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide is CSCC[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide?
The InChIKey is ACMQRMNETWTRDY-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-23-7-4-11(18-15(16)20)14(19)17-9-10-2-3-12-13(8-10)22-6-5-21-12/h2-3,8,11H,4-7,9H2,1H3,(H,17,19)(H3,16,18,20)/t11-/m1/s1.
What are the key properties of (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide?
(2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide has a molecular weight of 339.42 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(carbamoylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 94334485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).