2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid

C21H33N3O5S — CID 154459357

IUPAC2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid
SMILESCCCCC(/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O
InChIInChI=1S/C21H33N3O5S/c1-7-8-9-16(19(25)26)23-20(22)24-30(27,28)18-13(3)12(2)17-15(14(18)4)10-11-21(5,6)29-17/h16H,7-11H2,1-6H3,(H,25,26)(H3,22,23,24)
InChIKeyRBUOGUJPEHEEMZ-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.95
Rot. Bonds7

About 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid

2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid (PubChem CID 154459357) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid
PubChem CID154459357
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid
SMILESCCCCC(/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O
InChIInChI=1S/C21H33N3O5S/c1-7-8-9-16(19(25)26)23-20(22)24-30(27,28)18-13(3)12(2)17-15(14(18)4)10-11-21(5,6)29-17/h16H,7-11H2,1-6H3,(H,25,26)(H3,22,23,24)
InChIKeyRBUOGUJPEHEEMZ-UHFFFAOYSA-N
XLogP2.95
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.95
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

2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid
CID 154459351
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate
CID 58560398
2-[(4S,7S)-4-amino-9-methyl-5,6-dioxo-7-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]decyl]guanidine
CID 57249182
methyl (2S)-2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 56587810
(2S)-2-amino-3-[4-[[N'-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]phenyl]propanoic acid
CID 139209004
(2R)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(6-benzhydryl-2-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 69040963
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[6-(9H-fluoren-9-yl)-2-oxo-1H-pyridine-3-carbonyl]amino]pentanoic acid
CID 69039048
tert-butyl 2-amino-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoate;hydrochloride
CID 139211087
2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-N-[2-(1H-imidazol-2-yl)ethyl]pentanamide
CID 56991723
tert-butyl N-[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-(4-methylanilino)-1-oxopentan-2-yl]carbamate
CID 69486412
(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
CID 69269494

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid?
The IUPAC name of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid (CID 154459357) is 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid.
What is the SMILES notation for 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid?
The canonical SMILES for 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid is CCCCC(/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O.
What is the InChIKey of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid?
The InChIKey is RBUOGUJPEHEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-7-8-9-16(19(25)26)23-20(22)24-30(27,28)18-13(3)12(2)17-15(14(18)4)10-11-21(5,6)29-17/h16H,7-11H2,1-6H3,(H,25,26)(H3,22,23,24).
What are the key properties of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid?
2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid has a molecular weight of 439.58 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]hexanoic acid is sourced from PubChem (CID 154459357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).