benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate

C26H27NO5S — CID 15461800

IUPACbenzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(30,31)19-23(16-21-8-4-2-5-9-21)26(29)27-17-25(28)32-18-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyKTSIXKXFJJDPBM-HSZRJFAPSA-N
MW465.57 g/mol
LogP3.49
Rot. Bonds10

About benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate

benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate (PubChem CID 15461800) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
PubChem CID15461800
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC Namebenzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(30,31)19-23(16-21-8-4-2-5-9-21)26(29)27-17-25(28)32-18-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyKTSIXKXFJJDPBM-HSZRJFAPSA-N
XLogP3.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56608471
benzyl 2-[[(2R)-2-benzyl-3-chloropropanoyl]amino]acetate
CID 141123007
benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
benzyl 2-[[2-[[(2-amino-4-methylpentyl)disulfanyl]methyl]-3-phenylpropanoyl]amino]acetate
CID 3036508
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
(4-benzylsulfonylphenyl)methyl 2-[(2-benzamidoacetyl)amino]acetate
CID 2960892
benzyl 3-(acetamidomethyl)-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoate
CID 87297453
benzyl 2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 159493604
(4-methylphenyl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2601985
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[2-benzyl-3-[[2-benzyl-3-oxo-3-[[2-oxo-2-[(2,3,4,5,6-pentadeuteriophenyl)methoxy]ethyl]amino]propyl]disulfanyl]propanoyl]amino]acetate
CID 169437128

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate (CID 15461800) is benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate is Cc1ccc(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate?
The InChIKey is KTSIXKXFJJDPBM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27NO5S/c1-20-12-14-24(15-13-20)33(30,31)19-23(16-21-8-4-2-5-9-21)26(29)27-17-25(28)32-18-22-10-6-3-7-11-22/h2-15,23H,16-19H2,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate?
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate has a molecular weight of 465.57 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate is sourced from PubChem (CID 15461800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).