tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate

C14H22N4O4S — CID 176898171

IUPACtert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N=C(N)N
InChIInChI=1S/C14H22N4O4S/c1-14(2,3)22-12(19)11(9-10-7-5-4-6-8-10)17-23(20,21)18-13(15)16/h4-8,11,17H,9H2,1-3H3,(H4,15,16,18)/t11-/m0/s1
InChIKeyXYTDULVSKKEOIM-NSHDSACASA-N
MW342.42 g/mol
LogP0.05
Rot. Bonds6

About tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate (PubChem CID 176898171) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
PubChem CID176898171
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Nametert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N=C(N)N
InChIInChI=1S/C14H22N4O4S/c1-14(2,3)22-12(19)11(9-10-7-5-4-6-8-10)17-23(20,21)18-13(15)16/h4-8,11,17H,9H2,1-3H3,(H4,15,16,18)/t11-/m0/s1
InChIKeyXYTDULVSKKEOIM-NSHDSACASA-N
XLogP0.05
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
methyl 3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 10687240
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate (CID 176898171) is tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N=C(N)N.
What is the InChIKey of tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate?
The InChIKey is XYTDULVSKKEOIM-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-14(2,3)22-12(19)11(9-10-7-5-4-6-8-10)17-23(20,21)18-13(15)16/h4-8,11,17H,9H2,1-3H3,(H4,15,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate has a molecular weight of 342.42 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(diaminomethylideneamino)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 176898171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).