tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate

C27H31N3O5S — CID 137435192

IUPACtert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-19-10-16-23(17-11-19)36(33,34)30-22-14-12-21(13-15-22)28-26(32)29-24(25(31)35-27(2,3)4)18-20-8-6-5-7-9-20/h5-17,24,30H,18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1
InChIKeyWTYWPMCNPNOABG-DEOSSOPVSA-N
MW509.63 g/mol
LogP4.87
Rot. Bonds8

About tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 137435192) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID137435192
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Nametert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3O5S/c1-19-10-16-23(17-11-19)36(33,34)30-22-14-12-21(13-15-22)28-26(32)29-24(25(31)35-27(2,3)4)18-20-8-6-5-7-9-20/h5-17,24,30H,18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1
InChIKeyWTYWPMCNPNOABG-DEOSSOPVSA-N
XLogP4.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-N-pentyl-3-phenylpropanamide
CID 137435183
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenyl]carbamoylamino]-3-phenylpropanoate
CID 69435159
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
tert-butyl (2S)-3-[2-methyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279806
tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate
CID 161392269
2-(carbamoylamino)-3-phenyl-N-[4-(phenylsulfamoyl)phenyl]propanamide
CID 24638122
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[[4-(methylsulfamoyl)phenyl]carbamoylamino]-4-oxobutanoic acid
CID 174221258
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
ethyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 7112317
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate (CID 137435192) is tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is WTYWPMCNPNOABG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-19-10-16-23(17-11-19)36(33,34)30-22-14-12-21(13-15-22)28-26(32)29-24(25(31)35-27(2,3)4)18-20-8-6-5-7-9-20/h5-17,24,30H,18H2,1-4H3,(H2,28,29,32)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 509.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 137435192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).