acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide

C17H26N2O4S — CID 163340453

IUPACacetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
SMILESCC(=O)O.CSC(C)(C)[C@H](N)C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H22N2O2S.C2H4O2/c1-15(2,20-3)13(16)14(18)17-9-10-4-5-12-11(8-10)6-7-19-12;1-2(3)4/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,17,18);1H3,(H,3,4)/t13-;/m1./s1
InChIKeyGYMHXEVHOBRMHQ-BTQNPOSSSA-N
MW354.47 g/mol
LogP1.80
Rot. Bonds5

About acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide

acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide (PubChem CID 163340453) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide.

Molecular Properties

Compound Nameacetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
PubChem CID163340453
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nameacetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
SMILESCC(=O)O.CSC(C)(C)[C@H](N)C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H22N2O2S.C2H4O2/c1-15(2,20-3)13(16)14(18)17-9-10-4-5-12-11(8-10)6-7-19-12;1-2(3)4/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,17,18);1H3,(H,3,4)/t13-;/m1./s1
InChIKeyGYMHXEVHOBRMHQ-BTQNPOSSSA-N
XLogP1.80
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide with MolForge

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Related Compounds

(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide
CID 157013097
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
CID 113245808
2-amino-N-[[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]methyl]-3-methoxypropanamide
CID 120988039
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide?
The IUPAC name of acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide (CID 163340453) is acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide.
What is the SMILES notation for acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide?
The canonical SMILES for acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide is CC(=O)O.CSC(C)(C)[C@H](N)C(=O)NCc1ccc2c(c1)CCO2.
What is the InChIKey of acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide?
The InChIKey is GYMHXEVHOBRMHQ-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2H4O2/c1-15(2,20-3)13(16)14(18)17-9-10-4-5-12-11(8-10)6-7-19-12;1-2(3)4/h4-5,8,13H,6-7,9,16H2,1-3H3,(H,17,18);1H3,(H,3,4)/t13-;/m1./s1.
What are the key properties of acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide?
acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide has a molecular weight of 354.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 163340453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).