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

C20H31N3O5S — CID 154459351

IUPAC2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid
SMILESCCCC(/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O
InChIInChI=1S/C20H31N3O5S/c1-7-8-15(18(24)25)22-19(21)23-29(26,27)17-12(3)11(2)16-14(13(17)4)9-10-20(5,6)28-16/h15H,7-10H2,1-6H3,(H,24,25)(H3,21,22,23)
InChIKeyIEFNYWKBUDIMFF-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.56
Rot. Bonds6

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

2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid (PubChem CID 154459351) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid
PubChem CID154459351
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid
SMILESCCCC(/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)O
InChIInChI=1S/C20H31N3O5S/c1-7-8-15(18(24)25)22-19(21)23-29(26,27)17-12(3)11(2)16-14(13(17)4)9-10-20(5,6)28-16/h15H,7-10H2,1-6H3,(H,24,25)(H3,21,22,23)
InChIKeyIEFNYWKBUDIMFF-UHFFFAOYSA-N
XLogP2.56
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.56
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]hexanoic acid
CID 154459357
(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(methylamino)pentanoic acid
CID 59105869
(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
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
tert-butyl (2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 131721787
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
(E,2R,5S)-7-methyl-2-(2-methylpropyl)-5-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]oct-3-enoic acid
CID 10648869
(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
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)-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
(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
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

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]pentanoic acid?
The IUPAC name of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid (CID 154459351) is 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid.
What is the SMILES notation for 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid?
The canonical SMILES for 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid is CCCC(/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]pentanoic acid?
The InChIKey is IEFNYWKBUDIMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-7-8-15(18(24)25)22-19(21)23-29(26,27)17-12(3)11(2)16-14(13(17)4)9-10-20(5,6)28-16/h15H,7-10H2,1-6H3,(H,24,25)(H3,21,22,23).
What are the key properties of 2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid?
2-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid has a molecular weight of 425.55 g/mol, XLogP of 2.56, 6 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]pentanoic acid is sourced from PubChem (CID 154459351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).