benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid

C21H29NO5S — CID 74765222

IUPACbenzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
SMILESCCC(C)C(NC)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H21NO2.C7H8O3S/c1-4-11(2)13(15-3)14(16)17-10-12-8-6-5-7-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11,13,15H,4,10H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyGCZNZHOPUUULAY-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.61
Rot. Bonds7

About benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid

benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid (PubChem CID 74765222) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebenzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
PubChem CID74765222
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Namebenzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid
SMILESCCC(C)C(NC)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H21NO2.C7H8O3S/c1-4-11(2)13(15-3)14(16)17-10-12-8-6-5-7-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11,13,15H,4,10H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyGCZNZHOPUUULAY-UHFFFAOYSA-N
XLogP3.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
sodium;benzyl (2S)-2-aminohexanoate;hydride;4-methylbenzenesulfonic acid
CID 175310239
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
benzyl (2R)-2-[[4-(4-methylanilino)phenyl]sulfonylamino]propanoate
CID 70157814
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
ethyl (2S,3S)-3-methyl-2-(methylamino)-4-(phenylmethoxyamino)butanoate
CID 91500277
benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
CID 123377917
benzyl 3,4-dimethylhexanoate
CID 123356915
(2S)-2-acetamido-4-methylpentanoic acid;acetic acid;benzyl (2S)-2-acetamido-4-methylpentanoate;benzyl (2S)-2-amino-4-methylpentanoate;4-methylbenzenesulfonic acid
CID 160737709

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid?
The IUPAC name of benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid (CID 74765222) is benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid.
What is the SMILES notation for benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid?
The canonical SMILES for benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid is CCC(C)C(NC)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid?
The InChIKey is GCZNZHOPUUULAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C7H8O3S/c1-4-11(2)13(15-3)14(16)17-10-12-8-6-5-7-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11,13,15H,4,10H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid?
benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid has a molecular weight of 407.53 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-(methylamino)pentanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 74765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).