(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid

C14H20N4O5S — CID 141340289

IUPAC(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H20N4O5S/c15-14(16)17-6-1-2-11(13(19)20)18-24(21,22)10-3-4-12-9(8-10)5-7-23-12/h3-4,8,11,18H,1-2,5-7H2,(H,19,20)(H4,15,16,17)/t11-/m0/s1
InChIKeyKTGHUNDIYPDZBR-NSHDSACASA-N
MW356.40 g/mol
LogP-0.59
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid (PubChem CID 141340289) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
PubChem CID141340289
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C14H20N4O5S/c15-14(16)17-6-1-2-11(13(19)20)18-24(21,22)10-3-4-12-9(8-10)5-7-23-12/h3-4,8,11,18H,1-2,5-7H2,(H,19,20)(H4,15,16,17)/t11-/m0/s1
InChIKeyKTGHUNDIYPDZBR-NSHDSACASA-N
XLogP-0.59
TPSA157.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoic acid
CID 3796406
2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 154742446
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
N-butan-2-yl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 60647656
N-(4-hydroxy-1-methoxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 103861269
(2S)-5-(diaminomethylideneamino)-2-(sulfamoylamino)pentanoic acid
CID 71660635
N-(1-amino-3-methylbutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 65192981
N-(1-hydroxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43501667
N-[(2S)-1-hydroxybutan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 104981893
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid (CID 141340289) is (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid is NC(N)=NCCC[C@H](NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid?
The InChIKey is KTGHUNDIYPDZBR-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N4O5S/c15-14(16)17-6-1-2-11(13(19)20)18-24(21,22)10-3-4-12-9(8-10)5-7-23-12/h3-4,8,11,18H,1-2,5-7H2,(H,19,20)(H4,15,16,17)/t11-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)pentanoic acid has a molecular weight of 356.40 g/mol, XLogP of -0.59, 8 rotatable bonds, 4 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-ylsulfonylamino)pentanoic acid is sourced from PubChem (CID 141340289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).