tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate

C23H31N3O5S — CID 52511775

IUPACtert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
SMILESCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C23H31N3O5S/c1-5-20(17-10-7-6-8-11-17)21(27)26-18-12-9-13-19(16-18)32(29,30)25-15-14-24-22(28)31-23(2,3)4/h6-13,16,20,25H,5,14-15H2,1-4H3,(H,24,28)(H,26,27)/t20-/m1/s1
InChIKeyWRXIRBMYCSVJHV-HXUWFJFHSA-N
MW461.58 g/mol
LogP3.62
Rot. Bonds9

About tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 52511775) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
PubChem CID52511775
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Nametert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
SMILESCC[C@@H](C(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1)c1ccccc1
InChIInChI=1S/C23H31N3O5S/c1-5-20(17-10-7-6-8-11-17)21(27)26-18-12-9-13-19(16-18)32(29,30)25-15-14-24-22(28)31-23(2,3)4/h6-13,16,20,25H,5,14-15H2,1-4H3,(H,24,28)(H,26,27)/t20-/m1/s1
InChIKeyWRXIRBMYCSVJHV-HXUWFJFHSA-N
XLogP3.62
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate (CID 52511775) is tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate is CC[C@@H](C(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is WRXIRBMYCSVJHV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-20(17-10-7-6-8-11-17)21(27)26-18-12-9-13-19(16-18)32(29,30)25-15-14-24-22(28)31-23(2,3)4/h6-13,16,20,25H,5,14-15H2,1-4H3,(H,24,28)(H,26,27)/t20-/m1/s1.
What are the key properties of tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 461.58 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 52511775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).