ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate

C15H24N2O4S — CID 54513375

IUPACethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C15H24N2O4S/c1-4-21-15(18)14(9-11(2)3)17-22(19,20)13-7-5-12(10-16)6-8-13/h5-8,11,14,17H,4,9-10,16H2,1-3H3/t14-/m0/s1
InChIKeyYKRXNXDNKKWUNA-AWEZNQCLSA-N
MW328.43 g/mol
LogP1.40
Rot. Bonds8

About ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate

ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 54513375) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID54513375
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(CN)cc1
InChIInChI=1S/C15H24N2O4S/c1-4-21-15(18)14(9-11(2)3)17-22(19,20)13-7-5-12(10-16)6-8-13/h5-8,11,14,17H,4,9-10,16H2,1-3H3/t14-/m0/s1
InChIKeyYKRXNXDNKKWUNA-AWEZNQCLSA-N
XLogP1.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
ethyl (2R)-2-acetamido-3-[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]sulfanylpropanoate
CID 24859491
ethyl (2S)-3-amino-2-(benzenesulfonamido)propanoate;hydrochloride
CID 18664309
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-propylpentanamide
CID 18104806
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 7878247
4-(aminomethyl)-N-(3-ethylpentan-2-yl)benzenesulfonamide
CID 55262110
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
ethyl 2-[[4-(aminomethyl)phenyl]carbamoyl]-4-methylpentanoate;hydrochloride
CID 174057394

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate (CID 54513375) is ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1ccc(CN)cc1.
What is the InChIKey of ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is YKRXNXDNKKWUNA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-21-15(18)14(9-11(2)3)17-22(19,20)13-7-5-12(10-16)6-8-13/h5-8,11,14,17H,4,9-10,16H2,1-3H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 328.43 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 54513375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).