tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate

C29H34N2O5S — CID 161392269

IUPACtert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(NC(=O)N[C@H](CC(=O)OC(C)(C)C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O5S/c1-21-10-16-26(17-11-21)37(34,35)20-23-12-14-24(15-13-23)30-28(33)31-25(18-22-8-6-5-7-9-22)19-27(32)36-29(2,3)4/h5-17,25H,18-20H2,1-4H3,(H2,30,31,33)/t25-/m0/s1
InChIKeyVTDIKIWTDWRQCU-VWLOTQADSA-N
MW522.67 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate

tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate (PubChem CID 161392269) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate
PubChem CID161392269
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Nametert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate
SMILESCc1ccc(S(=O)(=O)Cc2ccc(NC(=O)N[C@H](CC(=O)OC(C)(C)C)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H34N2O5S/c1-21-10-16-26(17-11-21)37(34,35)20-23-12-14-24(15-13-23)30-28(33)31-25(18-22-8-6-5-7-9-22)19-27(32)36-29(2,3)4/h5-17,25H,18-20H2,1-4H3,(H2,30,31,33)/t25-/m0/s1
InChIKeyVTDIKIWTDWRQCU-VWLOTQADSA-N
XLogP5.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoylamino]-3-phenylpropanoate
CID 137435192
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
4-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(4-phenylphenyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 59607891
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
methyl 5-phenyl-4-[(4-phenylphenyl)carbamoylamino]pentanoate
CID 69428404
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10231726
tert-butyl (3S)-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxo-3-propan-2-yloxybutanoate
CID 144615323
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
methane;1-methyl-4-(2-methylpropyl)benzene;tris(1-methyl-4-[[4-(2-methylpropyl)phenyl]methylsulfonyl]benzene);tris(1-(4-methylphenyl)-2-[4-(2-methylpropyl)phenyl]ethanone);2-[4-(2-methylpropyl)phenyl]-1-phenylethanone
CID 162180580
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate?
The IUPAC name of tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate (CID 161392269) is tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate is Cc1ccc(S(=O)(=O)Cc2ccc(NC(=O)N[C@H](CC(=O)OC(C)(C)C)Cc3ccccc3)cc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate?
The InChIKey is VTDIKIWTDWRQCU-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-21-10-16-26(17-11-21)37(34,35)20-23-12-14-24(15-13-23)30-28(33)31-25(18-22-8-6-5-7-9-22)19-27(32)36-29(2,3)4/h5-17,25H,18-20H2,1-4H3,(H2,30,31,33)/t25-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate?
tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate has a molecular weight of 522.67 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]carbamoylamino]-4-phenylbutanoate is sourced from PubChem (CID 161392269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).