diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate

C23H32N4O7S — CID 135506874

IUPACdiaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C[NH+]=C(N)N)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H24N4O4.C7H8O3S/c1-10(20-15(22)24-16(2,3)4)13(21)23-12-7-5-11(6-8-12)9-19-14(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10H,9H2,1-4H3,(H,20,22)(H4,17,18,19);2-5H,1H3,(H,8,9,10)/t10-;/m1./s1
InChIKeyMQBUGDRPQUPVJO-HNCPQSOCSA-N
MW508.60 g/mol
LogP0.26
Rot. Bonds6

About diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate

diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate (PubChem CID 135506874) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
PubChem CID135506874
Molecular FormulaC23H32N4O7S
Molecular Weight508.60 g/mol
Exact Mass508.20
IUPAC Namediaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C[NH+]=C(N)N)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H24N4O4.C7H8O3S/c1-10(20-15(22)24-16(2,3)4)13(21)23-12-7-5-11(6-8-12)9-19-14(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10H,9H2,1-4H3,(H,20,22)(H4,17,18,19);2-5H,1H3,(H,8,9,10)/t10-;/m1./s1
InChIKeyMQBUGDRPQUPVJO-HNCPQSOCSA-N
XLogP0.26
TPSA187.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 50.26
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-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
[4-(diaminomethylideneamino)phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;4-methylbenzenesulfonic acid
CID 46192409
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
methane;[4-(4-methylphenyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 162046424
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520
(4-methylphenyl)methyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 51340785

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate?
The IUPAC name of diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate (CID 135506874) is diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate.
What is the SMILES notation for diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate?
The canonical SMILES for diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C[NH+]=C(N)N)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate?
The InChIKey is MQBUGDRPQUPVJO-HNCPQSOCSA-N. The full InChI is InChI=1S/C16H24N4O4.C7H8O3S/c1-10(20-15(22)24-16(2,3)4)13(21)23-12-7-5-11(6-8-12)9-19-14(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,10H,9H2,1-4H3,(H,20,22)(H4,17,18,19);2-5H,1H3,(H,8,9,10)/t10-;/m1./s1.
What are the key properties of diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate?
diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate has a molecular weight of 508.60 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 135506874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).