[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid

C25H36N4O7S — CID 46192409

IUPAC[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(N=C(N)N)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28N4O4.C7H8O3S/c1-11(2)10-14(22-17(24)26-18(3,4)5)15(23)25-13-8-6-12(7-9-13)21-16(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,14H,10H2,1-5H3,(H,22,24)(H4,19,20,21);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1
InChIKeyXOBRODFJDBKRKX-UQKRIMTDSA-N
MW536.65 g/mol
LogP3.68
Rot. Bonds7

About [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid

[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid (PubChem CID 46192409) has the molecular formula C25H36N4O7S and a molecular weight of 536.65 g/mol. Its IUPAC name is [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
PubChem CID46192409
Molecular FormulaC25H36N4O7S
Molecular Weight536.65 g/mol
Exact Mass536.23
IUPAC Name[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(N=C(N)N)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28N4O4.C7H8O3S/c1-11(2)10-14(22-17(24)26-18(3,4)5)15(23)25-13-8-6-12(7-9-13)21-16(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,14H,10H2,1-5H3,(H,22,24)(H4,19,20,21);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1
InChIKeyXOBRODFJDBKRKX-UQKRIMTDSA-N
XLogP3.68
TPSA183.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
CID 135506874
[4-(diaminomethylideneamino)phenyl] 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10833572
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785
[4-(diazenylmethyl)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102241841
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
(2,3,4,5,6-pentafluorophenyl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 22818436
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
(4-methylphenyl) N-[[4-(diaminomethylideneamino)phenyl]methyl]carbamate
CID 58849415

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid?
The IUPAC name of [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid (CID 46192409) is [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(N=C(N)N)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid?
The InChIKey is XOBRODFJDBKRKX-UQKRIMTDSA-N. The full InChI is InChI=1S/C18H28N4O4.C7H8O3S/c1-11(2)10-14(22-17(24)26-18(3,4)5)15(23)25-13-8-6-12(7-9-13)21-16(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,14H,10H2,1-5H3,(H,22,24)(H4,19,20,21);2-5H,1H3,(H,8,9,10)/t14-;/m0./s1.
What are the key properties of [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid?
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid has a molecular weight of 536.65 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 46192409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).