benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C20H25NO4S — CID 12819533

IUPACbenzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)13-19(20(22)25-14-17-7-5-4-6-8-17)21-26(23,24)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m1/s1
InChIKeyVBSWRBJOWZTPPP-LJQANCHMSA-N
MW375.49 g/mol
LogP3.43
Rot. Bonds8

About benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 12819533) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Namebenzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID12819533
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namebenzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-15(2)13-19(20(22)25-14-17-7-5-4-6-8-17)21-26(23,24)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m1/s1
InChIKeyVBSWRBJOWZTPPP-LJQANCHMSA-N
XLogP3.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]acetate
CID 55350464
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
4-methylbenzenesulfonate;[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 11003739
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
[2-(cyclopentylamino)-2-oxoethyl] (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878258

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 12819533) is benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is VBSWRBJOWZTPPP-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-15(2)13-19(20(22)25-14-17-7-5-4-6-8-17)21-26(23,24)18-11-9-16(3)10-12-18/h4-12,15,19,21H,13-14H2,1-3H3/t19-/m1/s1.
What are the key properties of benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 375.49 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 12819533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).