methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate

C23H30N4O6S — CID 139659403

IUPACmethyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)OC)cc2)cc1
InChIInChI=1S/C23H30N4O6S/c1-3-4-13-34(30,31)27-20(23(29)32-2)14-16-5-9-18(10-6-16)26-21(28)15-33-19-11-7-17(8-12-19)22(24)25/h5-12,20,27H,3-4,13-15H2,1-2H3,(H3,24,25)(H,26,28)/t20-/m0/s1
InChIKeyGCTYRTXLEORKIF-FQEVSTJZSA-N
MW490.58 g/mol
LogP1.79
Rot. Bonds13

About methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate

methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate (PubChem CID 139659403) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
PubChem CID139659403
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Namemethyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)OC)cc2)cc1
InChIInChI=1S/C23H30N4O6S/c1-3-4-13-34(30,31)27-20(23(29)32-2)14-16-5-9-18(10-6-16)26-21(28)15-33-19-11-7-17(8-12-19)22(24)25/h5-12,20,27H,3-4,13-15H2,1-2H3,(H3,24,25)(H,26,28)/t20-/m0/s1
InChIKeyGCTYRTXLEORKIF-FQEVSTJZSA-N
XLogP1.79
TPSA160.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate (CID 139659403) is methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate is [H]/N=C(\N)c1ccc(OCC(=O)Nc2ccc(C[C@H](NS(=O)(=O)CCCC)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate?
The InChIKey is GCTYRTXLEORKIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-3-4-13-34(30,31)27-20(23(29)32-2)14-16-5-9-18(10-6-16)26-21(28)15-33-19-11-7-17(8-12-19)22(24)25/h5-12,20,27H,3-4,13-15H2,1-2H3,(H3,24,25)(H,26,28)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate?
methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate has a molecular weight of 490.58 g/mol, XLogP of 1.79, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(butylsulfonylamino)-3-[4-[[2-(4-carbamimidoylphenoxy)acetyl]amino]phenyl]propanoate is sourced from PubChem (CID 139659403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).