(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid

C19H30N4O5S — CID 68992122

IUPAC(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
SMILESCC(CN=C(N)N)C(C)(C)[C@@](C)(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H30N4O5S/c1-12(11-22-17(20)21)18(2,3)19(4,16(24)25)23(5)29(26,27)14-6-7-15-13(10-14)8-9-28-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25)(H4,20,21,22)/t12?,19-/m1/s1
InChIKeyDZCJKXBFQJXSPY-FKWGRNQDSA-N
MW426.54 g/mol
LogP1.02
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid (PubChem CID 68992122) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
PubChem CID68992122
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid
SMILESCC(CN=C(N)N)C(C)(C)[C@@](C)(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C19H30N4O5S/c1-12(11-22-17(20)21)18(2,3)19(4,16(24)25)23(5)29(26,27)14-6-7-15-13(10-14)8-9-28-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25)(H4,20,21,22)/t12?,19-/m1/s1
InChIKeyDZCJKXBFQJXSPY-FKWGRNQDSA-N
XLogP1.02
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[3,4-dihydro-2H-chromen-6-ylsulfonyl(methyl)amino]pentanoic acid
CID 141152065
N-(2-aminoethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 62688441
(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
CID 141340289
2-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-methylpropan-1-amine
CID 116855219
N-methyl-N-(2-pyridin-4-ylethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 47084792
N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 78793283
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 103838219
N-(2-hydroxy-2-methylbutyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 65113392
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 51313250
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-butan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60647656
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)guanidine;trifluoromethanesulfonic acid
CID 166434794

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid (CID 68992122) is (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid is CC(CN=C(N)N)C(C)(C)[C@@](C)(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid?
The InChIKey is DZCJKXBFQJXSPY-FKWGRNQDSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-12(11-22-17(20)21)18(2,3)19(4,16(24)25)23(5)29(26,27)14-6-7-15-13(10-14)8-9-28-15/h6-7,10,12H,8-9,11H2,1-5H3,(H,24,25)(H4,20,21,22)/t12?,19-/m1/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid has a molecular weight of 426.54 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(methyl)amino]-2,3,3,4-tetramethylpentanoic acid is sourced from PubChem (CID 68992122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).